57788248
  -OEChem-08092309032D

 86 86  0     1  0  0  0  0  0999 V2000
    2.0000    0.0950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.4545   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1865    1.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1865   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7942    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7942   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    0.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7224   -0.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.5263   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1244    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2583   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1855   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.8564    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5422    0.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3704   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6104   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7214   -0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   19.5665    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 40  1  0  0  0  0
  2 18  1  0  0  0  0
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 32  6  1  6  0  0  0
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 13  9  1  6  0  0  0
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 20 24  1  0  0  0  0
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 30 67  1  0  0  0  0
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 36 77  1  0  0  0  0
 37 38  1  0  0  0  0
 37 75  1  0  0  0  0
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 38 40  2  0  0  0  0
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 42 84  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57788248

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1150

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAEAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgIQAAAADz7hgAYCCALABACIAiHWWAKACAAgIgAICIHIAEkJRBIAoSQeEAAA1gCKoYIAAAANAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(E,1R)-4-chloro-1-[(Z)-3-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methyl-nona-2,4,6-trienoyl]amino]-3,3-dimethyl-butanoyl]amino]allyl]pent-3-enyl] carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
carbamic acid [(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methyl-1-oxonona-2,4,6-trienyl]amino]-3,3-dimethyl-1-oxobutyl]amino]octa-1,6-dien-4-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>Z</I>,4<I>R</I>,6<I>E</I>)-7-chloro-1-[[(2<I>S</I>)-2-[[(2<I>Z</I>,4<I>Z</I>,6<I>E</I>,8<I>S</I>)-8-[(2<I>S</I>)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate

> <PUBCHEM_IUPAC_NAME>
[(1Z,4R,6E)-7-chloro-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoyl]amino]-3,3-dimethylbutanoyl]amino]octa-1,6-dien-4-yl] carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1Z,4R,6E)-7-chloranyl-1-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-5-methoxy-6-oxidanylidene-2,3-dihydropyran-2-yl]-6-methyl-nona-2,4,6-trienoyl]amino]-3,3-dimethyl-butanoyl]amino]octa-1,6-dien-4-yl] carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbamic acid [(E,1R)-4-chloro-1-[(Z)-3-[[(2S)-2-[[(2Z,4Z,6E,8S)-8-[(2S)-6-keto-5-methoxy-2,3-dihydropyran-2-yl]-6-methyl-nona-2,4,6-trienoyl]amino]-3,3-dimethyl-butanoyl]amino]allyl]pent-3-enyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H44ClN3O7/c1-20(19-21(2)24-16-17-25(40-7)29(38)42-24)11-8-9-13-26(36)35-27(31(4,5)6)28(37)34-18-10-12-23(41-30(33)39)15-14-22(3)32/h8-11,13-14,17-19,21,23-24,27H,12,15-16H2,1-7H3,(H2,33,39)(H,34,37)(H,35,36)/b11-8-,13-9-,18-10-,20-19+,22-14+/t21-,23+,24-,27+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KRJDJEJEUDVRKZ-HUSNLYBVSA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
605.2867784

> <PUBCHEM_MOLECULAR_FORMULA>
C31H44ClN3O7

> <PUBCHEM_MOLECULAR_WEIGHT>
606.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C=C(C)C=CC=CC(=O)NC(C(=O)NC=CCC(CC=C(C)Cl)OC(=O)N)C(C)(C)C)C1CC=C(C(=O)O1)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](/C=C(\C)/C=C\C=C/C(=O)N[C@H](C(=O)N/C=C\C[C@H](C/C=C(\C)/Cl)OC(=O)N)C(C)(C)C)[C@@H]1CC=C(C(=O)O1)OC

> <PUBCHEM_CACTVS_TPSA>
146

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
605.2867784

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  54  5
19  22  5
32  6  6
13  9  6

$$$$
