(3S,10R,13R,17R)-3-ethenyl-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-3-(fluoromethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;2-[(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methylhexane-2,5-diol;(3S,10R,13R,17R)-3-(2-hydroxyethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(5-hydroxy-5-methylhexan-2-yl)-3,13-dimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C158H262F4O14 — CID 160813703

IUPAC(3S,10R,13R,17R)-3-ethenyl-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-3-(fluoromethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;2-[(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methylhexane-2,5-diol;(3S,10R,13R,17R)-3-(2-hydroxyethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(5-hydroxy-5-methylhexan-2-yl)-3,13-dimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC=C[C@]1(O)CC[C@H]2C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2C(C)CCC(C)(C)O)C1.CC(C)(O)CCC(C)(O)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.CC(CCC(C)(C)O)[C@H]1CCC2C3CC=C4C[C@@](C)(O)CC[C@@H]4C3CC[C@@]21C.CC(CCC(C)(C)O)[C@H]1CCC2C3CC=C4C[C@](O)(C(F)(F)F)CC[C@@H]4C3CC[C@@]21C.CC(CCC(C)(C)O)[C@H]1CCC2C3CC=C4C[C@](O)(CCO)CC[C@@H]4C3CC[C@@]21C.CC(CCC(C)(C)O)[C@H]1CCC2C3CC=C4C[C@](O)(CF)CC[C@@H]4C3CC[C@@]21C
InChIInChI=1S/C27H46O3.C27H44O2.C26H41F3O2.C26H43FO2.C26H44O3.C26H44O2/c1-18(9-12-25(2,3)29)23-7-8-24-22-6-5-19-17-27(30,15-16-28)14-11-20(19)21(22)10-13-26(23,24)4;1-6-27(29)16-13-20-19(17-27)7-8-22-21(20)12-15-26(5)23(9-10-24(22)26)18(2)11-14-25(3,4)28;1-16(9-12-23(2,3)30)21-7-8-22-20-6-5-17-15-25(31,26(27,28)29)14-11-18(17)19(20)10-13-24(21,22)4;1-17(9-12-24(2,3)28)22-7-8-23-21-6-5-18-15-26(29,16-27)14-11-19(18)20(21)10-13-25(22,23)4;1-23(2,28)14-15-26(5,29)22-9-8-20-19-7-6-17-16-18(27)10-12-24(17,3)21(19)11-13-25(20,22)4;1-17(10-13-24(2,3)27)22-8-9-23-21-7-6-18-16-25(4,28)14-11-19(18)20(21)12-15-26(22,23)5/h5,18,20-24,28-30H,6-17H2,1-4H3;6-7,18,20-24,28-29H,1,8-17H2,2-5H3;5,16,18-22,30-31H,6-15H2,1-4H3;5,17,19-23,28-29H,6-16H2,1-4H3;6,18-22,27-29H,7-16H2,1-5H3;6,17,19-23,27-28H,7-16H2,1-5H3/t18?,20-,21?,22?,23+,24?,26+,27+;18?,20-,21?,22?,23+,24?,26+,27-;16?,18-,19?,20?,21+,22?,24+,25-;17?,19-,20?,21?,22+,23?,25+,26-;18-,19?,20?,21?,22-,24-,25-,26?;17?,19-,20?,21?,22+,23?,25-,26+/m000000/s1
InChIKeySEPZLOLBLKHQKA-PIPFWUHRSA-N
MW2461.81 g/mol
LogP35.82
Rot. Bonds28

About (3S,10R,13R,17R)-3-ethenyl-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-3-(fluoromethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;2-[(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methylhexane-2,5-diol;(3S,10R,13R,17R)-3-(2-hydroxyethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(5-hydroxy-5-methylhexan-2-yl)-3,13-dimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,10R,13R,17R)-3-ethenyl-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-3-(fluoromethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;2-[(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methylhexane-2,5-diol;(3S,10R,13R,17R)-3-(2-hydroxyethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(5-hydroxy-5-methylhexan-2-yl)-3,13-dimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 160813703) has the molecular formula C158H262F4O14 and a molecular weight of 2461.81 g/mol. Its IUPAC name is (3S,10R,13R,17R)-3-ethenyl-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-3-(fluoromethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;2-[(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methylhexane-2,5-diol;(3S,10R,13R,17R)-3-(2-hydroxyethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(5-hydroxy-5-methylhexan-2-yl)-3,13-dimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,10R,13R,17R)-3-ethenyl-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-3-(fluoromethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;2-[(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methylhexane-2,5-diol;(3S,10R,13R,17R)-3-(2-hydroxyethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(5-hydroxy-5-methylhexan-2-yl)-3,13-dimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID160813703
Molecular FormulaC158H262F4O14
Molecular Weight2461.81 g/mol
Exact Mass2459.97
IUPAC Name(3S,10R,13R,17R)-3-ethenyl-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-3-(fluoromethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;2-[(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methylhexane-2,5-diol;(3S,10R,13R,17R)-3-(2-hydroxyethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(5-hydroxy-5-methylhexan-2-yl)-3,13-dimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC=C[C@]1(O)CC[C@H]2C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2C(C)CCC(C)(C)O)C1.CC(C)(O)CCC(C)(O)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.CC(CCC(C)(C)O)[C@H]1CCC2C3CC=C4C[C@@](C)(O)CC[C@@H]4C3CC[C@@]21C.CC(CCC(C)(C)O)[C@H]1CCC2C3CC=C4C[C@](O)(C(F)(F)F)CC[C@@H]4C3CC[C@@]21C.CC(CCC(C)(C)O)[C@H]1CCC2C3CC=C4C[C@](O)(CCO)CC[C@@H]4C3CC[C@@]21C.CC(CCC(C)(C)O)[C@H]1CCC2C3CC=C4C[C@](O)(CF)CC[C@@H]4C3CC[C@@]21C
InChIInChI=1S/C27H46O3.C27H44O2.C26H41F3O2.C26H43FO2.C26H44O3.C26H44O2/c1-18(9-12-25(2,3)29)23-7-8-24-22-6-5-19-17-27(30,15-16-28)14-11-20(19)21(22)10-13-26(23,24)4;1-6-27(29)16-13-20-19(17-27)7-8-22-21(20)12-15-26(5)23(9-10-24(22)26)18(2)11-14-25(3,4)28;1-16(9-12-23(2,3)30)21-7-8-22-20-6-5-17-15-25(31,26(27,28)29)14-11-18(17)19(20)10-13-24(21,22)4;1-17(9-12-24(2,3)28)22-7-8-23-21-6-5-18-15-26(29,16-27)14-11-19(18)20(21)10-13-25(22,23)4;1-23(2,28)14-15-26(5,29)22-9-8-20-19-7-6-17-16-18(27)10-12-24(17,3)21(19)11-13-25(20,22)4;1-17(10-13-24(2,3)27)22-8-9-23-21-7-6-18-16-25(4,28)14-11-19(18)20(21)12-15-26(22,23)5/h5,18,20-24,28-30H,6-17H2,1-4H3;6-7,18,20-24,28-29H,1,8-17H2,2-5H3;5,16,18-22,30-31H,6-15H2,1-4H3;5,17,19-23,28-29H,6-16H2,1-4H3;6,18-22,27-29H,7-16H2,1-5H3;6,17,19-23,27-28H,7-16H2,1-5H3/t18?,20-,21?,22?,23+,24?,26+,27+;18?,20-,21?,22?,23+,24?,26+,27-;16?,18-,19?,20?,21+,22?,24+,25-;17?,19-,20?,21?,22+,23?,25+,26-;18-,19?,20?,21?,22-,24-,25-,26?;17?,19-,20?,21?,22+,23?,25-,26+/m000000/s1
InChIKeySEPZLOLBLKHQKA-PIPFWUHRSA-N
XLogP35.82
TPSA283.22 Ų
H-Bond Donors14
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms176
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002461.81
LogP ≤ 535.82
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,10R,13R,17R)-3-ethenyl-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-3-(fluoromethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;2-[(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methylhexane-2,5-diol;(3S,10R,13R,17R)-3-(2-hydroxyethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(5-hydroxy-5-methylhexan-2-yl)-3,13-dimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,10R,13R,17R)-3-(fluoromethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 71509667
(3S,10R,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 89434227
(3S)-10,13-dimethyl-17-[6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 58606391
(3S,10R,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-13-methyl-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 71509965
(3S,10R,13R,17R)-17-[(3S)-6-hydroxy-6-methylhept-1-en-3-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 144728669
(5R)-2-methyl-5-[(3S,10R,13R)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexan-2-ol
CID 144728592
(3S,10R,13R,17R)-10,13-dimethyl-17-[(2S)-6-methyl-5-propan-2-ylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 23424994
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-5,6-dimethylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 102188775
17-(5-hydroxyoct-7-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 123915535
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-cyclopropyl-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 169312796
(3S,10R,13R,17R)-17-[(2R,5S)-5-(2-hydroxyethyl)-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 137455379
(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13S)-17-[(2R)-2-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13S)-17-[(3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R)-17-(6-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 158030076

Frequently Asked Questions

What is the IUPAC name of (3S,10R,13R,17R)-3-ethenyl-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-3-(fluoromethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;2-[(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methylhexane-2,5-diol;(3S,10R,13R,17R)-3-(2-hydroxyethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(5-hydroxy-5-methylhexan-2-yl)-3,13-dimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,10R,13R,17R)-3-ethenyl-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-3-(fluoromethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;2-[(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methylhexane-2,5-diol;(3S,10R,13R,17R)-3-(2-hydroxyethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(5-hydroxy-5-methylhexan-2-yl)-3,13-dimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 160813703) is (3S,10R,13R,17R)-3-ethenyl-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-3-(fluoromethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;2-[(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methylhexane-2,5-diol;(3S,10R,13R,17R)-3-(2-hydroxyethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(5-hydroxy-5-methylhexan-2-yl)-3,13-dimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,10R,13R,17R)-3-ethenyl-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-3-(fluoromethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;2-[(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methylhexane-2,5-diol;(3S,10R,13R,17R)-3-(2-hydroxyethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(5-hydroxy-5-methylhexan-2-yl)-3,13-dimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,10R,13R,17R)-3-ethenyl-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-3-(fluoromethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;2-[(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methylhexane-2,5-diol;(3S,10R,13R,17R)-3-(2-hydroxyethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(5-hydroxy-5-methylhexan-2-yl)-3,13-dimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is C=C[C@]1(O)CC[C@H]2C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2C(C)CCC(C)(C)O)C1.CC(C)(O)CCC(C)(O)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.CC(CCC(C)(C)O)[C@H]1CCC2C3CC=C4C[C@@](C)(O)CC[C@@H]4C3CC[C@@]21C.CC(CCC(C)(C)O)[C@H]1CCC2C3CC=C4C[C@](O)(C(F)(F)F)CC[C@@H]4C3CC[C@@]21C.CC(CCC(C)(C)O)[C@H]1CCC2C3CC=C4C[C@](O)(CCO)CC[C@@H]4C3CC[C@@]21C.CC(CCC(C)(C)O)[C@H]1CCC2C3CC=C4C[C@](O)(CF)CC[C@@H]4C3CC[C@@]21C.
What is the InChIKey of (3S,10R,13R,17R)-3-ethenyl-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-3-(fluoromethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;2-[(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methylhexane-2,5-diol;(3S,10R,13R,17R)-3-(2-hydroxyethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(5-hydroxy-5-methylhexan-2-yl)-3,13-dimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is SEPZLOLBLKHQKA-PIPFWUHRSA-N. The full InChI is InChI=1S/C27H46O3.C27H44O2.C26H41F3O2.C26H43FO2.C26H44O3.C26H44O2/c1-18(9-12-25(2,3)29)23-7-8-24-22-6-5-19-17-27(30,15-16-28)14-11-20(19)21(22)10-13-26(23,24)4;1-6-27(29)16-13-20-19(17-27)7-8-22-21(20)12-15-26(5)23(9-10-24(22)26)18(2)11-14-25(3,4)28;1-16(9-12-23(2,3)30)21-7-8-22-20-6-5-17-15-25(31,26(27,28)29)14-11-18(17)19(20)10-13-24(21,22)4;1-17(9-12-24(2,3)28)22-7-8-23-21-6-5-18-15-26(29,16-27)14-11-19(18)20(21)10-13-25(22,23)4;1-23(2,28)14-15-26(5,29)22-9-8-20-19-7-6-17-16-18(27)10-12-24(17,3)21(19)11-13-25(20,22)4;1-17(10-13-24(2,3)27)22-8-9-23-21-7-6-18-16-25(4,28)14-11-19(18)20(21)12-15-26(22,23)5/h5,18,20-24,28-30H,6-17H2,1-4H3;6-7,18,20-24,28-29H,1,8-17H2,2-5H3;5,16,18-22,30-31H,6-15H2,1-4H3;5,17,19-23,28-29H,6-16H2,1-4H3;6,18-22,27-29H,7-16H2,1-5H3;6,17,19-23,27-28H,7-16H2,1-5H3/t18?,20-,21?,22?,23+,24?,26+,27+;18?,20-,21?,22?,23+,24?,26+,27-;16?,18-,19?,20?,21+,22?,24+,25-;17?,19-,20?,21?,22+,23?,25+,26-;18-,19?,20?,21?,22-,24-,25-,26?;17?,19-,20?,21?,22+,23?,25-,26+/m000000/s1.
What are the key properties of (3S,10R,13R,17R)-3-ethenyl-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-3-(fluoromethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;2-[(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methylhexane-2,5-diol;(3S,10R,13R,17R)-3-(2-hydroxyethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(5-hydroxy-5-methylhexan-2-yl)-3,13-dimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,10R,13R,17R)-3-ethenyl-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-3-(fluoromethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;2-[(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methylhexane-2,5-diol;(3S,10R,13R,17R)-3-(2-hydroxyethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(5-hydroxy-5-methylhexan-2-yl)-3,13-dimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 2461.81 g/mol, XLogP of 35.82, 28 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10R,13R,17R)-3-ethenyl-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-3-(fluoromethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;2-[(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methylhexane-2,5-diol;(3S,10R,13R,17R)-3-(2-hydroxyethyl)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(5-hydroxy-5-methylhexan-2-yl)-3,13-dimethyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(5-hydroxy-5-methylhexan-2-yl)-13-methyl-3-(trifluoromethyl)-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 160813703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).