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

C19H30O2 — CID 7052722

IUPAC(5S,8R,9S,10S,13S,14S)-14-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)CCC[C@]12O
InChIInChI=1S/C19H30O2/c1-17-8-3-9-19(17,21)16-5-4-13-12-14(20)6-11-18(13,2)15(16)7-10-17/h13,15-16,21H,3-12H2,1-2H3/t13-,15-,16+,17-,18-,19-/m0/s1
InChIKeyUFWLHXXEDJTCFL-GXNCQQCYSA-N
MW290.45 g/mol
LogP4.10
Rot. Bonds

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

(5S,8R,9S,10S,13S,14S)-14-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 7052722) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is (5S,8R,9S,10S,13S,14S)-14-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5S,8R,9S,10S,13S,14S)-14-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID7052722
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name(5S,8R,9S,10S,13S,14S)-14-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)CCC[C@]12O
InChIInChI=1S/C19H30O2/c1-17-8-3-9-19(17,21)16-5-4-13-12-14(20)6-11-18(13,2)15(16)7-10-17/h13,15-16,21H,3-12H2,1-2H3/t13-,15-,16+,17-,18-,19-/m0/s1
InChIKeyUFWLHXXEDJTCFL-GXNCQQCYSA-N
XLogP4.10
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 ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

(5S,8R,9R,10S,13S,14S)-14-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11868003
(5S,8R,9R,10S,13R,14S)-14-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11868004
(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
(5S,8S,9S,10S,13S,14S,17R)-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 162854572
(9S,10S,13S,14S)-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 126500825
(5R,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-17-(4-methoxyphenyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 67680374
(5R,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-17-pyridazin-4-yl-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 46945548
3-[(5R,8R,9S,10S,13S,14S,17S)-14,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 70073891
(4aS,4bS,6aS,7S,8R,10aS,10bR,12aS)-7-hydroxy-4a,6a,8-trimethyl-3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-one
CID 162902365
(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 70585837
(5R,8S,9R,10S,13R,14R,17R)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 124897035

Frequently Asked Questions

What is the IUPAC name of (5S,8R,9S,10S,13S,14S)-14-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (5S,8R,9S,10S,13S,14S)-14-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one (CID 7052722) is (5S,8R,9S,10S,13S,14S)-14-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5S,8R,9S,10S,13S,14S)-14-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5S,8R,9S,10S,13S,14S)-14-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)CCC[C@]12O.
What is the InChIKey of (5S,8R,9S,10S,13S,14S)-14-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is UFWLHXXEDJTCFL-GXNCQQCYSA-N. The full InChI is InChI=1S/C19H30O2/c1-17-8-3-9-19(17,21)16-5-4-13-12-14(20)6-11-18(13,2)15(16)7-10-17/h13,15-16,21H,3-12H2,1-2H3/t13-,15-,16+,17-,18-,19-/m0/s1.
What are the key properties of (5S,8R,9S,10S,13S,14S)-14-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one?
(5S,8R,9S,10S,13S,14S)-14-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 290.45 g/mol, XLogP of 4.10, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9S,10S,13S,14S)-14-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 7052722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).