[(8S,9R,10S,13S,14S)-13-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-10-yl]methanol

C19H30O — CID 70628583

IUPAC[(8S,9R,10S,13S,14S)-13-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-10-yl]methanol
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3CCC=C[C@]3(CO)[C@@H]1CC2
InChIInChI=1S/C19H30O/c1-18-10-4-6-16(18)15-8-7-14-5-2-3-11-19(14,13-20)17(15)9-12-18/h3,11,14-17,20H,2,4-10,12-13H2,1H3/t14?,15-,16-,17+,18-,19+/m0/s1
InChIKeyKFRBADAGPLXZSQ-XTFZJFRFSA-N
MW274.45 g/mol
LogP4.56
Rot. Bonds1

About [(8S,9R,10S,13S,14S)-13-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-10-yl]methanol

[(8S,9R,10S,13S,14S)-13-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-10-yl]methanol (PubChem CID 70628583) has the molecular formula C19H30O and a molecular weight of 274.45 g/mol. Its IUPAC name is [(8S,9R,10S,13S,14S)-13-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-10-yl]methanol.

Molecular Properties

Compound Name[(8S,9R,10S,13S,14S)-13-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-10-yl]methanol
PubChem CID70628583
Molecular FormulaC19H30O
Molecular Weight274.45 g/mol
Exact Mass274.23
IUPAC Name[(8S,9R,10S,13S,14S)-13-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-10-yl]methanol
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3CCC=C[C@]3(CO)[C@@H]1CC2
InChIInChI=1S/C19H30O/c1-18-10-4-6-16(18)15-8-7-14-5-2-3-11-19(14,13-20)17(15)9-12-18/h3,11,14-17,20H,2,4-10,12-13H2,1H3/t14?,15-,16-,17+,18-,19+/m0/s1
InChIKeyKFRBADAGPLXZSQ-XTFZJFRFSA-N
XLogP4.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(8S,9R,10S,13S,14S)-13-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-10-yl]methanol with MolForge

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Related Compounds

(3R,5S,8S,9S,10R,13S,14S)-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70615254
(8S,9S,10S,13S,14S)-2-(hydroxymethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-one
CID 67518439
(5S,8S,9R,10S,13R,14R)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 125028116
(8S,9S,10S,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-1-amine
CID 69399248
[(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]methanol
CID 174877315
(1S,8S,9S,10S,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-ol
CID 154189774
(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
(2R,3R,5S,8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol
CID 52947587
(5R,8S,9S,10R,13S,14S)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid
CID 172679291
(5S,8R,9R,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 124896388
(8S,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 57064082
(5R,8R,9R,10S,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 638018

Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S,13S,14S)-13-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-10-yl]methanol?
The IUPAC name of [(8S,9R,10S,13S,14S)-13-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-10-yl]methanol (CID 70628583) is [(8S,9R,10S,13S,14S)-13-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-10-yl]methanol.
What is the SMILES notation for [(8S,9R,10S,13S,14S)-13-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-10-yl]methanol?
The canonical SMILES for [(8S,9R,10S,13S,14S)-13-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-10-yl]methanol is C[C@@]12CCC[C@H]1[C@@H]1CCC3CCC=C[C@]3(CO)[C@@H]1CC2.
What is the InChIKey of [(8S,9R,10S,13S,14S)-13-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-10-yl]methanol?
The InChIKey is KFRBADAGPLXZSQ-XTFZJFRFSA-N. The full InChI is InChI=1S/C19H30O/c1-18-10-4-6-16(18)15-8-7-14-5-2-3-11-19(14,13-20)17(15)9-12-18/h3,11,14-17,20H,2,4-10,12-13H2,1H3/t14?,15-,16-,17+,18-,19+/m0/s1.
What are the key properties of [(8S,9R,10S,13S,14S)-13-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-10-yl]methanol?
[(8S,9R,10S,13S,14S)-13-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-10-yl]methanol has a molecular weight of 274.45 g/mol, XLogP of 4.56, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10S,13S,14S)-13-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-10-yl]methanol is sourced from PubChem (CID 70628583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).