(11S,16R,17R)-11,17-dihydroxy-17-[2-(1H-imidazol-2-ylsulfanyl)acetyl]-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(11S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,11S,17R)-11,17-dihydroxy-6,10,13-trimethyl-17-(2-pyridin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(11S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(2-pyrimidin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

C105H131N7O16S4 — CID 159886416

IUPAC(11S,16R,17R)-11,17-dihydroxy-17-[2-(1H-imidazol-2-ylsulfanyl)acetyl]-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(11S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,11S,17R)-11,17-dihydroxy-6,10,13-trimethyl-17-(2-pyridin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(11S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(2-pyrimidin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC2(C)[C@@]1(O)C(=O)CSc1ncc[nH]1.C[C@@H]1CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC2(C)[C@@]1(O)C(=O)CSc1ncccn1.C[C@H]1CC2C(C(O)CC3(C)C2CC[C@]3(O)C(=O)CSc2ccccn2)C2(C)C=CC(=O)C=C12.Cc1ccnc(SCC(=O)[C@@]2(O)[C@H](C)CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC32C)n1
InChIInChI=1S/C27H34N2O4S.C27H33NO4S.C26H32N2O4S.C25H32N2O4S/c1-15-11-20-19-6-5-17-12-18(30)7-9-25(17,3)23(19)21(31)13-26(20,4)27(15,33)22(32)14-34-24-28-10-8-16(2)29-24;1-16-12-18-19-8-10-27(32,22(31)15-33-23-6-4-5-11-28-23)26(19,3)14-21(30)24(18)25(2)9-7-17(29)13-20(16)25;1-15-11-19-18-6-5-16-12-17(29)7-8-24(16,2)22(18)20(30)13-25(19,3)26(15,32)21(31)14-33-23-27-9-4-10-28-23;1-14-10-18-17-5-4-15-11-16(28)6-7-23(15,2)21(17)19(29)12-24(18,3)25(14,31)20(30)13-32-22-26-8-9-27-22/h7-10,12,15,19-21,23,31,33H,5-6,11,13-14H2,1-4H3;4-7,9,11,13,16,18-19,21,24,30,32H,8,10,12,14-15H2,1-3H3;4,7-10,12,15,18-20,22,30,32H,5-6,11,13-14H2,1-3H3;6-9,11,14,17-19,21,29,31H,4-5,10,12-13H2,1-3H3,(H,26,27)/t15-,19?,20?,21?,23?,25?,26?,27+;16-,18?,19?,21?,24?,25?,26?,27-;15-,18?,19?,20?,22?,24?,25?,26+;14-,17?,18?,19?,21?,23?,24?,25+/m1011/s1
InChIKeyNUERDEVSYSEWBE-QXDZZZOGSA-N
MW1875.50 g/mol
LogP14.42
Rot. Bonds16

About (11S,16R,17R)-11,17-dihydroxy-17-[2-(1H-imidazol-2-ylsulfanyl)acetyl]-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(11S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,11S,17R)-11,17-dihydroxy-6,10,13-trimethyl-17-(2-pyridin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(11S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(2-pyrimidin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

(11S,16R,17R)-11,17-dihydroxy-17-[2-(1H-imidazol-2-ylsulfanyl)acetyl]-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(11S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,11S,17R)-11,17-dihydroxy-6,10,13-trimethyl-17-(2-pyridin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(11S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(2-pyrimidin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 159886416) has the molecular formula C105H131N7O16S4 and a molecular weight of 1875.50 g/mol. Its IUPAC name is (11S,16R,17R)-11,17-dihydroxy-17-[2-(1H-imidazol-2-ylsulfanyl)acetyl]-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(11S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,11S,17R)-11,17-dihydroxy-6,10,13-trimethyl-17-(2-pyridin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(11S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(2-pyrimidin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(11S,16R,17R)-11,17-dihydroxy-17-[2-(1H-imidazol-2-ylsulfanyl)acetyl]-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(11S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,11S,17R)-11,17-dihydroxy-6,10,13-trimethyl-17-(2-pyridin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(11S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(2-pyrimidin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
PubChem CID159886416
Molecular FormulaC105H131N7O16S4
Molecular Weight1875.50 g/mol
Exact Mass1873.85
IUPAC Name(11S,16R,17R)-11,17-dihydroxy-17-[2-(1H-imidazol-2-ylsulfanyl)acetyl]-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(11S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,11S,17R)-11,17-dihydroxy-6,10,13-trimethyl-17-(2-pyridin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(11S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(2-pyrimidin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC2(C)[C@@]1(O)C(=O)CSc1ncc[nH]1.C[C@@H]1CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC2(C)[C@@]1(O)C(=O)CSc1ncccn1.C[C@H]1CC2C(C(O)CC3(C)C2CC[C@]3(O)C(=O)CSc2ccccn2)C2(C)C=CC(=O)C=C12.Cc1ccnc(SCC(=O)[C@@]2(O)[C@H](C)CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC32C)n1
InChIInChI=1S/C27H34N2O4S.C27H33NO4S.C26H32N2O4S.C25H32N2O4S/c1-15-11-20-19-6-5-17-12-18(30)7-9-25(17,3)23(19)21(31)13-26(20,4)27(15,33)22(32)14-34-24-28-10-8-16(2)29-24;1-16-12-18-19-8-10-27(32,22(31)15-33-23-6-4-5-11-28-23)26(19,3)14-21(30)24(18)25(2)9-7-17(29)13-20(16)25;1-15-11-19-18-6-5-16-12-17(29)7-8-24(16,2)22(18)20(30)13-25(19,3)26(15,32)21(31)14-33-23-27-9-4-10-28-23;1-14-10-18-17-5-4-15-11-16(28)6-7-23(15,2)21(17)19(29)12-24(18,3)25(14,31)20(30)13-32-22-26-8-9-27-22/h7-10,12,15,19-21,23,31,33H,5-6,11,13-14H2,1-4H3;4-7,9,11,13,16,18-19,21,24,30,32H,8,10,12,14-15H2,1-3H3;4,7-10,12,15,18-20,22,30,32H,5-6,11,13-14H2,1-3H3;6-9,11,14,17-19,21,29,31H,4-5,10,12-13H2,1-3H3,(H,26,27)/t15-,19?,20?,21?,23?,25?,26?,27+;16-,18?,19?,21?,24?,25?,26?,27-;15-,18?,19?,20?,22?,24?,25?,26+;14-,17?,18?,19?,21?,23?,24?,25+/m1011/s1
InChIKeyNUERDEVSYSEWBE-QXDZZZOGSA-N
XLogP14.42
TPSA391.53 Ų
H-Bond Donors9
H-Bond Acceptors26
Rotatable Bonds16
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001875.50
LogP ≤ 514.42
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1026

Analyze (11S,16R,17R)-11,17-dihydroxy-17-[2-(1H-imidazol-2-ylsulfanyl)acetyl]-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(11S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,11S,17R)-11,17-dihydroxy-6,10,13-trimethyl-17-(2-pyridin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(11S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(2-pyrimidin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(2-pyridin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 160793893
(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-[2-[(6-methyl-2-pyridinyl)sulfanyl]acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57396603
(17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-[(6-methyl-2-pyridinyl)sulfanyl]acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 160793894
(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(2-quinoxalin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57398379
(11S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(2-pyridin-2-ylethylsulfanyl)acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 58362738
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57403536
(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-17-[2-(4-pyridin-2-ylpiperazin-1-yl)acetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 14307885
[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-10,13-dimethyl-17-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 57392164
(6S,8S,9S,10R,11R,13R,14R,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 24867268
(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 10429502
(6S,11S,17R)-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,11S,17R)-11,17-dihydroxy-6,10,13-trimethyl-17-(2-quinolin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(9R,11S,17R)-9-fluoro-11,17-dihydroxy-17-(2-isoquinolin-1-ylsulfanylacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 159988933
(8S,9S,10R,11S,13S,14S,16S,17R)-17-(2-fluoroacetyl)-11,17-dihydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22793150

Frequently Asked Questions

What is the IUPAC name of (11S,16R,17R)-11,17-dihydroxy-17-[2-(1H-imidazol-2-ylsulfanyl)acetyl]-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(11S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,11S,17R)-11,17-dihydroxy-6,10,13-trimethyl-17-(2-pyridin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(11S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(2-pyrimidin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (11S,16R,17R)-11,17-dihydroxy-17-[2-(1H-imidazol-2-ylsulfanyl)acetyl]-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(11S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,11S,17R)-11,17-dihydroxy-6,10,13-trimethyl-17-(2-pyridin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(11S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(2-pyrimidin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (CID 159886416) is (11S,16R,17R)-11,17-dihydroxy-17-[2-(1H-imidazol-2-ylsulfanyl)acetyl]-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(11S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,11S,17R)-11,17-dihydroxy-6,10,13-trimethyl-17-(2-pyridin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(11S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(2-pyrimidin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (11S,16R,17R)-11,17-dihydroxy-17-[2-(1H-imidazol-2-ylsulfanyl)acetyl]-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(11S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,11S,17R)-11,17-dihydroxy-6,10,13-trimethyl-17-(2-pyridin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(11S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(2-pyrimidin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (11S,16R,17R)-11,17-dihydroxy-17-[2-(1H-imidazol-2-ylsulfanyl)acetyl]-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(11S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,11S,17R)-11,17-dihydroxy-6,10,13-trimethyl-17-(2-pyridin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(11S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(2-pyrimidin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is C[C@@H]1CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC2(C)[C@@]1(O)C(=O)CSc1ncc[nH]1.C[C@@H]1CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC2(C)[C@@]1(O)C(=O)CSc1ncccn1.C[C@H]1CC2C(C(O)CC3(C)C2CC[C@]3(O)C(=O)CSc2ccccn2)C2(C)C=CC(=O)C=C12.Cc1ccnc(SCC(=O)[C@@]2(O)[C@H](C)CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC32C)n1.
What is the InChIKey of (11S,16R,17R)-11,17-dihydroxy-17-[2-(1H-imidazol-2-ylsulfanyl)acetyl]-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(11S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,11S,17R)-11,17-dihydroxy-6,10,13-trimethyl-17-(2-pyridin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(11S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(2-pyrimidin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The InChIKey is NUERDEVSYSEWBE-QXDZZZOGSA-N. The full InChI is InChI=1S/C27H34N2O4S.C27H33NO4S.C26H32N2O4S.C25H32N2O4S/c1-15-11-20-19-6-5-17-12-18(30)7-9-25(17,3)23(19)21(31)13-26(20,4)27(15,33)22(32)14-34-24-28-10-8-16(2)29-24;1-16-12-18-19-8-10-27(32,22(31)15-33-23-6-4-5-11-28-23)26(19,3)14-21(30)24(18)25(2)9-7-17(29)13-20(16)25;1-15-11-19-18-6-5-16-12-17(29)7-8-24(16,2)22(18)20(30)13-25(19,3)26(15,32)21(31)14-33-23-27-9-4-10-28-23;1-14-10-18-17-5-4-15-11-16(28)6-7-23(15,2)21(17)19(29)12-24(18,3)25(14,31)20(30)13-32-22-26-8-9-27-22/h7-10,12,15,19-21,23,31,33H,5-6,11,13-14H2,1-4H3;4-7,9,11,13,16,18-19,21,24,30,32H,8,10,12,14-15H2,1-3H3;4,7-10,12,15,18-20,22,30,32H,5-6,11,13-14H2,1-3H3;6-9,11,14,17-19,21,29,31H,4-5,10,12-13H2,1-3H3,(H,26,27)/t15-,19?,20?,21?,23?,25?,26?,27+;16-,18?,19?,21?,24?,25?,26?,27-;15-,18?,19?,20?,22?,24?,25?,26+;14-,17?,18?,19?,21?,23?,24?,25+/m1011/s1.
What are the key properties of (11S,16R,17R)-11,17-dihydroxy-17-[2-(1H-imidazol-2-ylsulfanyl)acetyl]-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(11S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,11S,17R)-11,17-dihydroxy-6,10,13-trimethyl-17-(2-pyridin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(11S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(2-pyrimidin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
(11S,16R,17R)-11,17-dihydroxy-17-[2-(1H-imidazol-2-ylsulfanyl)acetyl]-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(11S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,11S,17R)-11,17-dihydroxy-6,10,13-trimethyl-17-(2-pyridin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(11S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(2-pyrimidin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 1875.50 g/mol, XLogP of 14.42, 16 rotatable bonds, 9 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,16R,17R)-11,17-dihydroxy-17-[2-(1H-imidazol-2-ylsulfanyl)acetyl]-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(11S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(6S,11S,17R)-11,17-dihydroxy-6,10,13-trimethyl-17-(2-pyridin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;(11S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-17-(2-pyrimidin-2-ylsulfanylacetyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 159886416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).