(3S,10S,13S)-17-(1-hydroxy-2-methylpropan-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C23H38O2 — CID 169180129

IUPAC(3S,10S,13S)-17-(1-hydroxy-2-methylpropan-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC(C)(CO)C1CCC2C3=CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C23H38O2/c1-21(2,14-24)20-8-7-18-17-6-5-15-13-16(25)9-11-22(15,3)19(17)10-12-23(18,20)4/h6,15-16,18-20,24-25H,5,7-14H2,1-4H3/t15?,16-,18?,19?,20?,22-,23-/m0/s1
InChIKeyYWHCVJSSLHWSQU-SJNWYCKJSA-N
MW346.56 g/mol
LogP4.94
Rot. Bonds2

About (3S,10S,13S)-17-(1-hydroxy-2-methylpropan-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,10S,13S)-17-(1-hydroxy-2-methylpropan-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 169180129) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is (3S,10S,13S)-17-(1-hydroxy-2-methylpropan-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,10S,13S)-17-(1-hydroxy-2-methylpropan-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID169180129
Molecular FormulaC23H38O2
Molecular Weight346.56 g/mol
Exact Mass346.29
IUPAC Name(3S,10S,13S)-17-(1-hydroxy-2-methylpropan-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC(C)(CO)C1CCC2C3=CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C23H38O2/c1-21(2,14-24)20-8-7-18-17-6-5-15-13-16(25)9-11-22(15,3)19(17)10-12-23(18,20)4/h6,15-16,18-20,24-25H,5,7-14H2,1-4H3/t15?,16-,18?,19?,20?,22-,23-/m0/s1
InChIKeyYWHCVJSSLHWSQU-SJNWYCKJSA-N
XLogP4.94
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.56
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,10S,13S)-17-(1-hydroxy-2-methylpropan-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,10S,13R)-17-[(2R)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 169180151
(9R,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 22295618
(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-(methylamino)propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 46225817
(2S)-N-tert-butyl-2-[(3S,5S,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanamide
CID 24801251
(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 25172415
(9R,10S,13R,14R,17R)-17-[(2R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 66739311
(3R,5R,9R,10R,13S,14R,17S)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162948478
(3S,5R,10S,13R,14S,17R)-10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 171042413
(3R,5R,9R,10S,13S,14S,17R)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 10449573
(9R,10S,13S,14S,17R)-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 69492357
(3S,5S,9R,10S,13R,14R,17R)-17-[(2R,5S)-5,7-dimethyl-6-methylideneoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 101293622
(3S,9R,10S,13R,14R,17R)-17-[(2R)-5,6-dimethylhept-4-en-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 165358968

Frequently Asked Questions

What is the IUPAC name of (3S,10S,13S)-17-(1-hydroxy-2-methylpropan-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,10S,13S)-17-(1-hydroxy-2-methylpropan-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 169180129) is (3S,10S,13S)-17-(1-hydroxy-2-methylpropan-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,10S,13S)-17-(1-hydroxy-2-methylpropan-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,10S,13S)-17-(1-hydroxy-2-methylpropan-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC(C)(CO)C1CCC2C3=CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (3S,10S,13S)-17-(1-hydroxy-2-methylpropan-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is YWHCVJSSLHWSQU-SJNWYCKJSA-N. The full InChI is InChI=1S/C23H38O2/c1-21(2,14-24)20-8-7-18-17-6-5-15-13-16(25)9-11-22(15,3)19(17)10-12-23(18,20)4/h6,15-16,18-20,24-25H,5,7-14H2,1-4H3/t15?,16-,18?,19?,20?,22-,23-/m0/s1.
What are the key properties of (3S,10S,13S)-17-(1-hydroxy-2-methylpropan-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,10S,13S)-17-(1-hydroxy-2-methylpropan-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 346.56 g/mol, XLogP of 4.94, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10S,13S)-17-(1-hydroxy-2-methylpropan-2-yl)-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 169180129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).