126961960
  -OEChem-08092309032D

 76 79  0     1  0  0  0  0  0999 V2000
    3.9769   -2.6750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    9.7196    1.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9875    3.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6989    3.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5856    2.9800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8536    2.9800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 22  6  1  1  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
126961960

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
993

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7PAAEAAAAAAAAAAAAEgAAAAAAAAA8QAAAAAAAAAABAAAAHgIQCAAADV6hmCYyzoPABgCIAiVSWACCCAAhJkAIiAEOb4kPNjfFs5vPcChn9hnb6Af6/P/OBAABQgAACBAIAAKEAAAQIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S,5S,6S,16E,18E,20R)-11-chloro-6,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,5S,6S,16E,18E,20R)-11-chloro-6,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,3<I>S</I>,5<I>S</I>,6<I>S</I>,16<I>E</I>,18<I>E</I>,20<I>R</I>)-11-chloro-6,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1<SUP>10,14</SUP>.0<SUP>3,5</SUP>]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione

> <PUBCHEM_IUPAC_NAME>
(2R,3S,5S,6S,16E,18E,20R)-11-chloro-6,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,5S,6S,16E,18E,20R)-11-chloranyl-12,20-dimethoxy-2,5,9,16-tetramethyl-6,21-bis(oxidanyl)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S,5S,6S,16E,18E,20R)-11-chloro-6,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H37ClN2O8/c1-15-8-7-9-22(37-6)28(35)14-20(38-26(34)30-28)16(2)25-27(3,39-25)21(32)13-23(33)31(4)18-11-17(10-15)12-19(36-5)24(18)29/h7-9,11-12,16,20-22,25,32,35H,10,13-14H2,1-6H3,(H,30,34)/b9-7+,15-8+/t16-,20?,21+,22-,25+,27+,28?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QWPXBEHQFHACTK-ZHGMIJKISA-N

> <PUBCHEM_XLOGP3>
1.5

> <PUBCHEM_EXACT_MASS>
564.2238438

> <PUBCHEM_MOLECULAR_FORMULA>
C28H37ClN2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
565.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)O)C)C)OC)(NC(=O)O2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@H]2[C@@](O2)([C@H](CC(=O)N(C3=C(C(=CC(=C3)C/C(=C/C=C/[C@H](C4(CC1OC(=O)N4)O)OC)/C)OC)Cl)C)O)C

> <PUBCHEM_CACTVS_TPSA>
130

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
564.2238438

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
12  17  6
13  40  5
14  19  5
16  18  3
26  30  8
26  31  8
30  33  8
31  36  8
33  37  8
36  37  8
15  4  5
21  5  3
22  6  5

$$$$
