(5S,8S,9S,10S,11R,13S,14S)-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

C19H30O2 — CID 162941181

IUPAC(5S,8S,9S,10S,11R,13S,14S)-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CC(=O)CC[C@]3(C)[C@H]1[C@H](O)C2
InChIInChI=1S/C19H30O2/c1-18-8-3-4-15(18)14-6-5-12-10-13(20)7-9-19(12,2)17(14)16(21)11-18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16+,17+,18-,19-/m0/s1
InChIKeyBWPQLXFQYDSWGH-TXSFYGDWSA-N
MW290.45 g/mol
LogP3.96
Rot. Bonds

About (5S,8S,9S,10S,11R,13S,14S)-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

(5S,8S,9S,10S,11R,13S,14S)-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 162941181) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is (5S,8S,9S,10S,11R,13S,14S)-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5S,8S,9S,10S,11R,13S,14S)-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
PubChem CID162941181
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name(5S,8S,9S,10S,11R,13S,14S)-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CC(=O)CC[C@]3(C)[C@H]1[C@H](O)C2
InChIInChI=1S/C19H30O2/c1-18-8-3-4-15(18)14-6-5-12-10-13(20)7-9-19(12,2)17(14)16(21)11-18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16+,17+,18-,19-/m0/s1
InChIKeyBWPQLXFQYDSWGH-TXSFYGDWSA-N
XLogP3.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5S,8S,9S,10S,11R,13S,14S)-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(5S,8S,9S,10S,11R,13S,14S,16S)-11,16-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162989901
(5S,9S,10S,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 121291922
(5S,10S,11R,13S,17S)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 146293030
(5R,8S,9R,10S,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 58857081
2-[(8S,9S,10S,13S,14S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
CID 102064397
(5S,8S,9S,10S,11S,13S,14S,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 91873476
[2-[(5R,8R,9R,10S,11S,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 162975850
2-ethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-ol
CID 144778636
(2S,7S,14R)-14-hydroxy-2,11-dimethyltricyclo[8.7.0.02,7]heptadecan-5-one
CID 134233217
(5R,8S,9S,10R,13S,14S)-10-(hydroxymethyl)-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 70614572
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 102306281
(5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 68553808

Frequently Asked Questions

What is the IUPAC name of (5S,8S,9S,10S,11R,13S,14S)-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (5S,8S,9S,10S,11R,13S,14S)-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (CID 162941181) is (5S,8S,9S,10S,11R,13S,14S)-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5S,8S,9S,10S,11R,13S,14S)-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5S,8S,9S,10S,11R,13S,14S)-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CC(=O)CC[C@]3(C)[C@H]1[C@H](O)C2.
What is the InChIKey of (5S,8S,9S,10S,11R,13S,14S)-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is BWPQLXFQYDSWGH-TXSFYGDWSA-N. The full InChI is InChI=1S/C19H30O2/c1-18-8-3-4-15(18)14-6-5-12-10-13(20)7-9-19(12,2)17(14)16(21)11-18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16+,17+,18-,19-/m0/s1.
What are the key properties of (5S,8S,9S,10S,11R,13S,14S)-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
(5S,8S,9S,10S,11R,13S,14S)-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 290.45 g/mol, XLogP of 3.96, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S,9S,10S,11R,13S,14S)-11-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 162941181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).