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

C19H30O2 — CID 125027892

IUPAC(5R,8S,9S,10S,13R,14R)-5-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESC[C@]12CCC[C@@H]1[C@@H]1CC(=O)[C@@]3(O)CCCC[C@@]3(C)[C@H]1CC2
InChIInChI=1S/C19H30O2/c1-17-8-5-6-14(17)13-12-16(20)19(21)10-4-3-9-18(19,2)15(13)7-11-17/h13-15,21H,3-12H2,1-2H3/t13-,14+,15-,17+,18-,19-/m0/s1
InChIKeyHHNSUTMKQLCOSH-YXIFDLGNSA-N
MW290.45 g/mol
LogP4.10
Rot. Bonds

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

(5R,8S,9S,10S,13R,14R)-5-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one (PubChem CID 125027892) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is (5R,8S,9S,10S,13R,14R)-5-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(5R,8S,9S,10S,13R,14R)-5-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
PubChem CID125027892
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name(5R,8S,9S,10S,13R,14R)-5-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
SMILESC[C@]12CCC[C@@H]1[C@@H]1CC(=O)[C@@]3(O)CCCC[C@@]3(C)[C@H]1CC2
InChIInChI=1S/C19H30O2/c1-17-8-5-6-14(17)13-12-16(20)19(21)10-4-3-9-18(19,2)15(13)7-11-17/h13-15,21H,3-12H2,1-2H3/t13-,14+,15-,17+,18-,19-/m0/s1
InChIKeyHHNSUTMKQLCOSH-YXIFDLGNSA-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 (5R,8S,9S,10S,13R,14R)-5-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one with MolForge

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Related Compounds

(3S,5R,8S,9R,10R,13S,14S)-3,5-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 11877540
(5R,8S,9S,10R,13R,14R,17R)-5-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 124901570
(5S,8S,9S,10S,13R,14R)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 125028459
(8S,9R,10S,13S,14S)-2-hydroxy-10,13-dimethyl-2-prop-1-enyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57199889
(5S,8S,9S,10R,13S,14S)-4,4,10,13-tetramethyl-2,3,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 102239951
(5S)-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 45043847
(NZ)-N-[(5S,8S,9S,10R,13S,14S)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-ylidene]hydroxylamine
CID 20845286
(2R,4S,5S,8S,9S,10R,13S,14S)-2,4-dibromo-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 99571943
(3S,5S,8S,9S,10S,13S,14S)-3-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-one
CID 92835970
(5R,8S,9S,10S,13S,14S)-1-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 23617081
(8S,9S,10R,13S,14S)-1,1,2-trihydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-3-one
CID 121452154
(8R,9R,10R,13R,14R)-4,4,10,13-tetramethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124912176

Frequently Asked Questions

What is the IUPAC name of (5R,8S,9S,10S,13R,14R)-5-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one?
The IUPAC name of (5R,8S,9S,10S,13R,14R)-5-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one (CID 125027892) is (5R,8S,9S,10S,13R,14R)-5-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (5R,8S,9S,10S,13R,14R)-5-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one?
The canonical SMILES for (5R,8S,9S,10S,13R,14R)-5-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one is C[C@]12CCC[C@@H]1[C@@H]1CC(=O)[C@@]3(O)CCCC[C@@]3(C)[C@H]1CC2.
What is the InChIKey of (5R,8S,9S,10S,13R,14R)-5-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one?
The InChIKey is HHNSUTMKQLCOSH-YXIFDLGNSA-N. The full InChI is InChI=1S/C19H30O2/c1-17-8-5-6-14(17)13-12-16(20)19(21)10-4-3-9-18(19,2)15(13)7-11-17/h13-15,21H,3-12H2,1-2H3/t13-,14+,15-,17+,18-,19-/m0/s1.
What are the key properties of (5R,8S,9S,10S,13R,14R)-5-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one?
(5R,8S,9S,10S,13R,14R)-5-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-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 (5R,8S,9S,10S,13R,14R)-5-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 125027892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).