(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

C29H50O — CID 163056959

IUPAC(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC(C)[C@@H](C)[C@H]1C[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H50O/c1-17(2)18(3)23-16-24(23)19(4)25-9-10-26-22-8-7-20-15-21(30)11-13-28(20,5)27(22)12-14-29(25,26)6/h17-27,30H,7-16H2,1-6H3/t18-,19-,20+,21+,22+,23-,24-,25-,26+,27+,28+,29-/m1/s1
InChIKeyVYPDNFZRAJIGCV-LPFPAVRFSA-N
MW414.72 g/mol
LogP7.57
Rot. Bonds4

About (3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 163056959) has the molecular formula C29H50O and a molecular weight of 414.72 g/mol. Its IUPAC name is (3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID163056959
Molecular FormulaC29H50O
Molecular Weight414.72 g/mol
Exact Mass414.39
IUPAC Name(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC(C)[C@@H](C)[C@H]1C[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H50O/c1-17(2)18(3)23-16-24(23)19(4)25-9-10-26-22-8-7-20-15-21(30)11-13-28(20,5)27(22)12-14-29(25,26)6/h17-27,30H,7-16H2,1-6H3/t18-,19-,20+,21+,22+,23-,24-,25-,26+,27+,28+,29-/m1/s1
InChIKeyVYPDNFZRAJIGCV-LPFPAVRFSA-N
XLogP7.57
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.72
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-[(2S)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163056960
(5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-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 57287852
(5R,17S)-17-(1-hydroxyethyl)-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 130253955
(3R,8S,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-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 68570485
(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-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 6452480
(3S,5S,8S,9R,10S,13S,14S,17R)-17-[(1S)-1-hydroxyethyl]-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 11887014
(3R,5R,10S,13R,17R)-10,13-dimethyl-17-[(1S)-1-(oxetan-3-yl)ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145429352
(3S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-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 170101122
(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-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 135212131
(1S,2R,5S,7S,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(1R)-1-[2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]pentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 101323711
2-[(8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal
CID 154098351
(3S,5R,8R,9S,10S,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-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 162920764

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 163056959) is (3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC(C)[C@@H](C)[C@H]1C[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is VYPDNFZRAJIGCV-LPFPAVRFSA-N. The full InChI is InChI=1S/C29H50O/c1-17(2)18(3)23-16-24(23)19(4)25-9-10-26-22-8-7-20-15-21(30)11-13-28(20,5)27(22)12-14-29(25,26)6/h17-27,30H,7-16H2,1-6H3/t18-,19-,20+,21+,22+,23-,24-,25-,26+,27+,28+,29-/m1/s1.
What are the key properties of (3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 414.72 g/mol, XLogP of 7.57, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 163056959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).