(8S,9S,10R,13S,14S,17S)-17-(2-hydroxy-4-trimethylsilylbutan-2-yl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-ol

C26H46O2Si — CID 70483069

IUPAC(8S,9S,10R,13S,14S,17S)-17-(2-hydroxy-4-trimethylsilylbutan-2-yl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-ol
SMILESCC(O)(CC[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H46O2Si/c1-24-13-11-19(27)17-18(24)7-8-20-21-9-10-23(25(21,2)14-12-22(20)24)26(3,28)15-16-29(4,5)6/h11,13,18-23,27-28H,7-10,12,14-17H2,1-6H3/t18?,19?,20-,21-,22-,23-,24-,25-,26?/m0/s1
InChIKeyRFSIJVCZZMDRMG-WFPAWZFHSA-N
MW418.74 g/mol
LogP6.26
Rot. Bonds4

About (8S,9S,10R,13S,14S,17S)-17-(2-hydroxy-4-trimethylsilylbutan-2-yl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-ol

(8S,9S,10R,13S,14S,17S)-17-(2-hydroxy-4-trimethylsilylbutan-2-yl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-ol (PubChem CID 70483069) has the molecular formula C26H46O2Si and a molecular weight of 418.74 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17S)-17-(2-hydroxy-4-trimethylsilylbutan-2-yl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17S)-17-(2-hydroxy-4-trimethylsilylbutan-2-yl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-ol
PubChem CID70483069
Molecular FormulaC26H46O2Si
Molecular Weight418.74 g/mol
Exact Mass418.33
IUPAC Name(8S,9S,10R,13S,14S,17S)-17-(2-hydroxy-4-trimethylsilylbutan-2-yl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-ol
SMILESCC(O)(CC[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H46O2Si/c1-24-13-11-19(27)17-18(24)7-8-20-21-9-10-23(25(21,2)14-12-22(20)24)26(3,28)15-16-29(4,5)6/h11,13,18-23,27-28H,7-10,12,14-17H2,1-6H3/t18?,19?,20-,21-,22-,23-,24-,25-,26?/m0/s1
InChIKeyRFSIJVCZZMDRMG-WFPAWZFHSA-N
XLogP6.26
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.74
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,13S,14S,17S)-17-(2-hydroxy-4-trimethylsilylbutan-2-yl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,5S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 11460489
(3S,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 86733141
1-[(3S,5S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl]ethanone;sulfuric acid
CID 146192930
ethyl [(3R,5S,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl] carbonate
CID 11279938
(3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-4-(5-methylpyrazin-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 129093068
(8R,9R,10R,13S,14S)-17-bromo-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 57066663
(3R,5R,10R,13S)-3-hydroxy-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 53476946
(3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-4-(6-methyl-3-pyridinyl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 157351185
(3R,5S,8R,9S,10S,13S,14S,17S)-17-(2-hydroxypent-4-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 166065543
(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(2R)-4-(4-fluorophenyl)-2-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 129050437
(8R,9R,10R,13S,14S)-17-ethynyl-10,13-dimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 57222001
(3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-4-pyrimidin-4-ylbutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 129091957

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17S)-17-(2-hydroxy-4-trimethylsilylbutan-2-yl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (8S,9S,10R,13S,14S,17S)-17-(2-hydroxy-4-trimethylsilylbutan-2-yl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-ol (CID 70483069) is (8S,9S,10R,13S,14S,17S)-17-(2-hydroxy-4-trimethylsilylbutan-2-yl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (8S,9S,10R,13S,14S,17S)-17-(2-hydroxy-4-trimethylsilylbutan-2-yl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (8S,9S,10R,13S,14S,17S)-17-(2-hydroxy-4-trimethylsilylbutan-2-yl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-ol is CC(O)(CC[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(O)C=C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (8S,9S,10R,13S,14S,17S)-17-(2-hydroxy-4-trimethylsilylbutan-2-yl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is RFSIJVCZZMDRMG-WFPAWZFHSA-N. The full InChI is InChI=1S/C26H46O2Si/c1-24-13-11-19(27)17-18(24)7-8-20-21-9-10-23(25(21,2)14-12-22(20)24)26(3,28)15-16-29(4,5)6/h11,13,18-23,27-28H,7-10,12,14-17H2,1-6H3/t18?,19?,20-,21-,22-,23-,24-,25-,26?/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S,17S)-17-(2-hydroxy-4-trimethylsilylbutan-2-yl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-ol?
(8S,9S,10R,13S,14S,17S)-17-(2-hydroxy-4-trimethylsilylbutan-2-yl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 418.74 g/mol, XLogP of 6.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,17S)-17-(2-hydroxy-4-trimethylsilylbutan-2-yl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 70483069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).