(8S,10R,13S,14S)-3-hydroxy-6,10,13-trimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one

C20H26O2 — CID 140975485

IUPAC(8S,10R,13S,14S)-3-hydroxy-6,10,13-trimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one
SMILESCC1=C2C=C(O)CC[C@]2(C)C2=CC[C@]3(C)C(=O)CC[C@H]3[C@@H]2C1
InChIInChI=1S/C20H26O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h7,11,14-15,21H,4-6,8-10H2,1-3H3/t14-,15-,19+,20-/m0/s1
InChIKeyOWEGCCPEPFBORX-QPAVJXABSA-N
MW298.43 g/mol
LogP4.88
Rot. Bonds

About (8S,10R,13S,14S)-3-hydroxy-6,10,13-trimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one

(8S,10R,13S,14S)-3-hydroxy-6,10,13-trimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one (PubChem CID 140975485) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is (8S,10R,13S,14S)-3-hydroxy-6,10,13-trimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8S,10R,13S,14S)-3-hydroxy-6,10,13-trimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one
PubChem CID140975485
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name(8S,10R,13S,14S)-3-hydroxy-6,10,13-trimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one
SMILESCC1=C2C=C(O)CC[C@]2(C)C2=CC[C@]3(C)C(=O)CC[C@H]3[C@@H]2C1
InChIInChI=1S/C20H26O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h7,11,14-15,21H,4-6,8-10H2,1-3H3/t14-,15-,19+,20-/m0/s1
InChIKeyOWEGCCPEPFBORX-QPAVJXABSA-N
XLogP4.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8S,10R,13S,14S)-3-hydroxy-6,10,13-trimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

3-hydroxy-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one
CID 86032711
10,13-dimethyl-2,8,12,14,15,16-hexahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 20779723
(8S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 66657091
(8S,10S,13S,14S)-1,10,13-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 70494773
(8S,10R,13S,14S)-10,13-dimethyl-3-pyrrolidin-1-yl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one
CID 54235745
7,10,13-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 20779739
(10S,13S)-10,13-dimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
CID 45280563
(8S,10R,13S,14S)-10,13-dimethyl-3-(1H-pyrrol-2-yl)-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one
CID 155679773
3-hydroxy-5,10,13-trimethyl-2,3,4,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 163026270
(10S,13S)-10,13-dimethyl-4-sulfanylidene-1,2,5,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 91928731
(3S,5R,8S,10S,13S,14S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 146523154
(3R,5R,8S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;(3R,5R,8S,10S,13S,14S)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 159593866

Frequently Asked Questions

What is the IUPAC name of (8S,10R,13S,14S)-3-hydroxy-6,10,13-trimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (8S,10R,13S,14S)-3-hydroxy-6,10,13-trimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one (CID 140975485) is (8S,10R,13S,14S)-3-hydroxy-6,10,13-trimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8S,10R,13S,14S)-3-hydroxy-6,10,13-trimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8S,10R,13S,14S)-3-hydroxy-6,10,13-trimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one is CC1=C2C=C(O)CC[C@]2(C)C2=CC[C@]3(C)C(=O)CC[C@H]3[C@@H]2C1.
What is the InChIKey of (8S,10R,13S,14S)-3-hydroxy-6,10,13-trimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is OWEGCCPEPFBORX-QPAVJXABSA-N. The full InChI is InChI=1S/C20H26O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h7,11,14-15,21H,4-6,8-10H2,1-3H3/t14-,15-,19+,20-/m0/s1.
What are the key properties of (8S,10R,13S,14S)-3-hydroxy-6,10,13-trimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one?
(8S,10R,13S,14S)-3-hydroxy-6,10,13-trimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 298.43 g/mol, XLogP of 4.88, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10R,13S,14S)-3-hydroxy-6,10,13-trimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 140975485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).