(8S,9S,10S,13R,14S)-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C19H28O2 — CID 57143334

IUPAC(8S,9S,10S,13R,14S)-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@@]12C=CC[C@H]1[C@@H]1CC=C3CC(O)CC[C@]3(CO)[C@H]1CC2
InChIInChI=1S/C19H28O2/c1-18-8-2-3-16(18)15-5-4-13-11-14(21)6-10-19(13,12-20)17(15)7-9-18/h2,4,8,14-17,20-21H,3,5-7,9-12H2,1H3/t14?,15-,16-,17-,18-,19+/m0/s1
InChIKeyTUNBBNYEAPNOKO-KZPYNENMSA-N
MW288.43 g/mol
LogP3.45
Rot. Bonds1

About (8S,9S,10S,13R,14S)-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

(8S,9S,10S,13R,14S)-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 57143334) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (8S,9S,10S,13R,14S)-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(8S,9S,10S,13R,14S)-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID57143334
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(8S,9S,10S,13R,14S)-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@@]12C=CC[C@H]1[C@@H]1CC=C3CC(O)CC[C@]3(CO)[C@H]1CC2
InChIInChI=1S/C19H28O2/c1-18-8-2-3-16(18)15-5-4-13-11-14(21)6-10-19(13,12-20)17(15)7-9-18/h2,4,8,14-17,20-21H,3,5-7,9-12H2,1H3/t14?,15-,16-,17-,18-,19+/m0/s1
InChIKeyTUNBBNYEAPNOKO-KZPYNENMSA-N
XLogP3.45
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8S,9S,10S,13R,14S)-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,8S,9R,10R,13R,14R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162929301
(3S,10S,13S,16R,17S)-10-(hydroxymethyl)-13,16-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 71248212
(3S,8R,9R,10S,13S,14R)-3-hydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 7060877
[(3S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 70604765
5-ethyl-6-(3-hydroxy-2,2-dimethylcyclopentyl)-4a-(hydroxymethyl)-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-ol
CID 71168128
(3S,8S,9S,10S,13R,14S,17S)-10-(hydroxymethyl)-17-(4-hydroxy-4-methylpentyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 130375246
(3S,8S,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162978456
3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene
CID 153335344
[(3S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 99565041
(3S,8S,9S,10R,13R,14S,17S)-10-ethyl-13,17-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 130184540
(3S,8S,9S,10S,13R,14S,17R)-10-(hydroxymethyl)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 141089759
(8R,9R,10S,13S,14S)-13-methyl-10-(2-methylpropyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 69497556

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10S,13R,14S)-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (8S,9S,10S,13R,14S)-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 57143334) is (8S,9S,10S,13R,14S)-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (8S,9S,10S,13R,14S)-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (8S,9S,10S,13R,14S)-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@@]12C=CC[C@H]1[C@@H]1CC=C3CC(O)CC[C@]3(CO)[C@H]1CC2.
What is the InChIKey of (8S,9S,10S,13R,14S)-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is TUNBBNYEAPNOKO-KZPYNENMSA-N. The full InChI is InChI=1S/C19H28O2/c1-18-8-2-3-16(18)15-5-4-13-11-14(21)6-10-19(13,12-20)17(15)7-9-18/h2,4,8,14-17,20-21H,3,5-7,9-12H2,1H3/t14?,15-,16-,17-,18-,19+/m0/s1.
What are the key properties of (8S,9S,10S,13R,14S)-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
(8S,9S,10S,13R,14S)-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 288.43 g/mol, XLogP of 3.45, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10S,13R,14S)-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 57143334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).