(3S,10R,13R,17R)-17-(3,3-dimethylbutyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-[(2R)-4,4-dimethylpentan-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,17R)-17-[(2R)-4,4-dimethylpentan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(3-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17S)-17-(4-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

C158H268O9 — CID 158057158

IUPAC(3S,10R,13R,17R)-17-(3,3-dimethylbutyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-[(2R)-4,4-dimethylpentan-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,17R)-17-[(2R)-4,4-dimethylpentan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(3-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17S)-17-(4-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC(C)(C)CC[C@H]1CCC2C3CC=C4C[C@@](C)(O)CC[C@]4(C)C3CC[C@@]21C.CC(C)(O)CCC[C@H]1CCC2C3CC=C4C[C@@](C)(O)CC[C@]4(C)C3CC[C@@]21C.CC(C)C(O)CC[C@H]1CCC2C3CC=C4C[C@@](C)(O)CC[C@]4(C)C3CC[C@@]21C.C[C@H](CC(C)(C)C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.C[C@H](CC(C)(C)C)[C@H]1CCC2C3CC=C4C[C@@](C)(O)CC[C@]4(C)C3CC[C@@]21C.C[C@H](CCC(C)(C)O)[C@H]1CCC2C3CC=C4C[C@@](C)(O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C27H46O2.C27H46O.2C26H44O2.2C26H44O/c1-18(11-13-24(2,3)28)21-9-10-22-20-8-7-19-17-25(4,29)15-16-26(19,5)23(20)12-14-27(21,22)6;1-18(16-24(2,3)4)21-10-11-22-20-9-8-19-17-25(5,28)14-15-26(19,6)23(20)12-13-27(21,22)7;1-17(2)23(27)11-8-18-7-10-21-20-9-6-19-16-24(3,28)14-15-26(19,5)22(20)12-13-25(18,21)4;1-23(2,27)13-6-7-18-9-11-21-20-10-8-19-17-24(3,28)15-16-26(19,5)22(20)12-14-25(18,21)4;1-23(2,3)13-11-18-8-10-21-20-9-7-19-17-24(4,27)15-16-26(19,6)22(20)12-14-25(18,21)5;1-17(16-24(2,3)4)21-9-10-22-20-8-7-18-15-19(27)11-13-25(18,5)23(20)12-14-26(21,22)6/h7,18,20-23,28-29H,8-17H2,1-6H3;8,18,20-23,28H,9-17H2,1-7H3;6,17-18,20-23,27-28H,7-16H2,1-5H3;8,18,20-22,27-28H,6-7,9-17H2,1-5H3;7,18,20-22,27H,8-17H2,1-6H3;7,17,19-23,27H,8-16H2,1-6H3/t2*18-,20?,21-,22?,23?,25+,26+,27-;18-,20?,21?,22?,23?,24+,25-,26+;18-,20?,21?,22?,24-,25+,26-;18-,20?,21?,22?,24+,25-,26+;17-,19+,20?,21-,22?,23?,25+,26-/m111011/s1
InChIKeyFKEUHEIKAQLDEW-QSGVZFCVSA-N
MW2311.87 g/mol
LogP40.40
Rot. Bonds18

About (3S,10R,13R,17R)-17-(3,3-dimethylbutyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-[(2R)-4,4-dimethylpentan-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,17R)-17-[(2R)-4,4-dimethylpentan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(3-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17S)-17-(4-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

(3S,10R,13R,17R)-17-(3,3-dimethylbutyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-[(2R)-4,4-dimethylpentan-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,17R)-17-[(2R)-4,4-dimethylpentan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(3-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17S)-17-(4-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 158057158) has the molecular formula C158H268O9 and a molecular weight of 2311.87 g/mol. Its IUPAC name is (3S,10R,13R,17R)-17-(3,3-dimethylbutyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-[(2R)-4,4-dimethylpentan-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,17R)-17-[(2R)-4,4-dimethylpentan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(3-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17S)-17-(4-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,10R,13R,17R)-17-(3,3-dimethylbutyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-[(2R)-4,4-dimethylpentan-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,17R)-17-[(2R)-4,4-dimethylpentan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(3-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17S)-17-(4-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID158057158
Molecular FormulaC158H268O9
Molecular Weight2311.87 g/mol
Exact Mass2310.05
IUPAC Name(3S,10R,13R,17R)-17-(3,3-dimethylbutyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-[(2R)-4,4-dimethylpentan-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,17R)-17-[(2R)-4,4-dimethylpentan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(3-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17S)-17-(4-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC(C)(C)CC[C@H]1CCC2C3CC=C4C[C@@](C)(O)CC[C@]4(C)C3CC[C@@]21C.CC(C)(O)CCC[C@H]1CCC2C3CC=C4C[C@@](C)(O)CC[C@]4(C)C3CC[C@@]21C.CC(C)C(O)CC[C@H]1CCC2C3CC=C4C[C@@](C)(O)CC[C@]4(C)C3CC[C@@]21C.C[C@H](CC(C)(C)C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.C[C@H](CC(C)(C)C)[C@H]1CCC2C3CC=C4C[C@@](C)(O)CC[C@]4(C)C3CC[C@@]21C.C[C@H](CCC(C)(C)O)[C@H]1CCC2C3CC=C4C[C@@](C)(O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C27H46O2.C27H46O.2C26H44O2.2C26H44O/c1-18(11-13-24(2,3)28)21-9-10-22-20-8-7-19-17-25(4,29)15-16-26(19,5)23(20)12-14-27(21,22)6;1-18(16-24(2,3)4)21-10-11-22-20-9-8-19-17-25(5,28)14-15-26(19,6)23(20)12-13-27(21,22)7;1-17(2)23(27)11-8-18-7-10-21-20-9-6-19-16-24(3,28)14-15-26(19,5)22(20)12-13-25(18,21)4;1-23(2,27)13-6-7-18-9-11-21-20-10-8-19-17-24(3,28)15-16-26(19,5)22(20)12-14-25(18,21)4;1-23(2,3)13-11-18-8-10-21-20-9-7-19-17-24(4,27)15-16-26(19,6)22(20)12-14-25(18,21)5;1-17(16-24(2,3)4)21-9-10-22-20-8-7-18-15-19(27)11-13-25(18,5)23(20)12-14-26(21,22)6/h7,18,20-23,28-29H,8-17H2,1-6H3;8,18,20-23,28H,9-17H2,1-7H3;6,17-18,20-23,27-28H,7-16H2,1-5H3;8,18,20-22,27-28H,6-7,9-17H2,1-5H3;7,18,20-22,27H,8-17H2,1-6H3;7,17,19-23,27H,8-16H2,1-6H3/t2*18-,20?,21-,22?,23?,25+,26+,27-;18-,20?,21?,22?,23?,24+,25-,26+;18-,20?,21?,22?,24-,25+,26-;18-,20?,21?,22?,24+,25-,26+;17-,19+,20?,21-,22?,23?,25+,26-/m111011/s1
InChIKeyFKEUHEIKAQLDEW-QSGVZFCVSA-N
XLogP40.40
TPSA182.07 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms167
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002311.87
LogP ≤ 540.40
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3S,10R,13R,17R)-17-(3,3-dimethylbutyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-[(2R)-4,4-dimethylpentan-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,17R)-17-[(2R)-4,4-dimethylpentan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(3-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17S)-17-(4-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,10R,13R,17R)-17-(3,3-dimethylbutyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-[(2R)-4,4-dimethylpentan-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,17R)-17-[(2R)-4,4-dimethylpentan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(3-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17S)-17-(4-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,10R,13R,17R)-17-(3,3-dimethylbutyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-[(2R)-4,4-dimethylpentan-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,17R)-17-[(2R)-4,4-dimethylpentan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(3-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17S)-17-(4-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 158057158) is (3S,10R,13R,17R)-17-(3,3-dimethylbutyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-[(2R)-4,4-dimethylpentan-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,17R)-17-[(2R)-4,4-dimethylpentan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(3-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17S)-17-(4-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,10R,13R,17R)-17-(3,3-dimethylbutyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-[(2R)-4,4-dimethylpentan-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,17R)-17-[(2R)-4,4-dimethylpentan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(3-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17S)-17-(4-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,10R,13R,17R)-17-(3,3-dimethylbutyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-[(2R)-4,4-dimethylpentan-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,17R)-17-[(2R)-4,4-dimethylpentan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(3-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17S)-17-(4-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is CC(C)(C)CC[C@H]1CCC2C3CC=C4C[C@@](C)(O)CC[C@]4(C)C3CC[C@@]21C.CC(C)(O)CCC[C@H]1CCC2C3CC=C4C[C@@](C)(O)CC[C@]4(C)C3CC[C@@]21C.CC(C)C(O)CC[C@H]1CCC2C3CC=C4C[C@@](C)(O)CC[C@]4(C)C3CC[C@@]21C.C[C@H](CC(C)(C)C)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.C[C@H](CC(C)(C)C)[C@H]1CCC2C3CC=C4C[C@@](C)(O)CC[C@]4(C)C3CC[C@@]21C.C[C@H](CCC(C)(C)O)[C@H]1CCC2C3CC=C4C[C@@](C)(O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (3S,10R,13R,17R)-17-(3,3-dimethylbutyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-[(2R)-4,4-dimethylpentan-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,17R)-17-[(2R)-4,4-dimethylpentan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(3-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17S)-17-(4-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is FKEUHEIKAQLDEW-QSGVZFCVSA-N. The full InChI is InChI=1S/C27H46O2.C27H46O.2C26H44O2.2C26H44O/c1-18(11-13-24(2,3)28)21-9-10-22-20-8-7-19-17-25(4,29)15-16-26(19,5)23(20)12-14-27(21,22)6;1-18(16-24(2,3)4)21-10-11-22-20-9-8-19-17-25(5,28)14-15-26(19,6)23(20)12-13-27(21,22)7;1-17(2)23(27)11-8-18-7-10-21-20-9-6-19-16-24(3,28)14-15-26(19,5)22(20)12-13-25(18,21)4;1-23(2,27)13-6-7-18-9-11-21-20-10-8-19-17-24(3,28)15-16-26(19,5)22(20)12-14-25(18,21)4;1-23(2,3)13-11-18-8-10-21-20-9-7-19-17-24(4,27)15-16-26(19,6)22(20)12-14-25(18,21)5;1-17(16-24(2,3)4)21-9-10-22-20-8-7-18-15-19(27)11-13-25(18,5)23(20)12-14-26(21,22)6/h7,18,20-23,28-29H,8-17H2,1-6H3;8,18,20-23,28H,9-17H2,1-7H3;6,17-18,20-23,27-28H,7-16H2,1-5H3;8,18,20-22,27-28H,6-7,9-17H2,1-5H3;7,18,20-22,27H,8-17H2,1-6H3;7,17,19-23,27H,8-16H2,1-6H3/t2*18-,20?,21-,22?,23?,25+,26+,27-;18-,20?,21?,22?,23?,24+,25-,26+;18-,20?,21?,22?,24-,25+,26-;18-,20?,21?,22?,24+,25-,26+;17-,19+,20?,21-,22?,23?,25+,26-/m111011/s1.
What are the key properties of (3S,10R,13R,17R)-17-(3,3-dimethylbutyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-[(2R)-4,4-dimethylpentan-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,17R)-17-[(2R)-4,4-dimethylpentan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(3-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17S)-17-(4-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
(3S,10R,13R,17R)-17-(3,3-dimethylbutyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-[(2R)-4,4-dimethylpentan-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,17R)-17-[(2R)-4,4-dimethylpentan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(3-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17S)-17-(4-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 2311.87 g/mol, XLogP of 40.40, 18 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10R,13R,17R)-17-(3,3-dimethylbutyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-[(2R)-4,4-dimethylpentan-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,17R)-17-[(2R)-4,4-dimethylpentan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-[(2R)-5-hydroxy-5-methylhexan-2-yl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17R)-17-(3-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;(3S,10R,13R,17S)-17-(4-hydroxy-4-methylpentyl)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 158057158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).