11686439
  -OEChem-08092309022D

107110  0     1  0  0  0  0  0999 V2000
    3.9769    0.1688    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8501   -6.5277    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4363    1.5824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5380    0.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
11686439

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1430

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/PABEAAAAAAAAAAAAEgAAAAAAAAA8QAAAAAAAAAABAAAAHgYQCAAADX7h2CYyzoPABgSIAiXSWACCCAAhJkAIiAGOb4kPJjfFs7vPcChn9hnb6Af6/P/OBAABQgAACBAIAAKEAAAQIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-(4-methyl-4-sulfanyl-pentanoyl)amino]propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[(4-mercapto-4-methyl-1-oxopentyl)-methylamino]propanoic acid [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>S</I>,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>,21<I>S</I>)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-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-pentaen-6-yl] (2<I>S</I>)-2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate

> <PUBCHEM_IUPAC_NAME>
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloranyl-12,20-dimethoxy-2,5,9,16-tetramethyl-21-oxidanyl-8,23-bis(oxidanylidene)-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-(4-methyl-4-sulfanyl-pentanoyl)amino]propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[(4-mercapto-4-methyl-pentanoyl)-methyl-amino]propionic acid [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-8,23-diketo-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-pentaen-6-yl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C38H54ClN3O10S/c1-21-12-11-13-28(49-10)38(47)20-27(50-35(46)40-38)22(2)33-37(6,52-33)29(51-34(45)23(3)41(7)30(43)14-15-36(4,5)53)19-31(44)42(8)25-17-24(16-21)18-26(48-9)32(25)39/h11-13,17-18,22-23,27-29,33,47,53H,14-16,19-20H2,1-10H3,(H,40,46)/b13-11+,21-12+/t22-,23+,27+,28-,29+,33+,37+,38+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JFCFGYGEYRIEBE-YVLHJLIDSA-N

> <PUBCHEM_XLOGP3>
3.2

> <PUBCHEM_EXACT_MASS>
779.3218438

> <PUBCHEM_MOLECULAR_FORMULA>
C38H54ClN3O10S

> <PUBCHEM_MOLECULAR_WEIGHT>
780.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)S)C)\C)OC)(NC(=O)O2)O

> <PUBCHEM_CACTVS_TPSA>
158

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
779.3218438

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
53

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
30  15  6
16  21  6
17  54  5
18  22  5
20  57  5
32  37  8
32  38  8
37  42  8
38  46  8
19  4  5
42  47  8
46  47  8
25  6  5
26  7  5

$$$$
