[(8R,9S,10R,13S,14S)-10-methyl-4,7,8,9,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthren-13-yl]methanediol

C19H26O2 — CID 69398815

IUPAC[(8R,9S,10R,13S,14S)-10-methyl-4,7,8,9,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthren-13-yl]methanediol
SMILESC[C@]12C=CCCC1=CC[C@H]1[C@@H]3C=CC[C@@]3(C(O)O)CC[C@@H]12
InChIInChI=1S/C19H26O2/c1-18-10-3-2-5-13(18)7-8-14-15(18)9-12-19(17(20)21)11-4-6-16(14)19/h3-4,6-7,10,14-17,20-21H,2,5,8-9,11-12H2,1H3/t14-,15+,16+,18+,19-/m1/s1
InChIKeyWEUUJABHIPTJGV-NLPXPOPTSA-N
MW286.42 g/mol
LogP3.57
Rot. Bonds1

About [(8R,9S,10R,13S,14S)-10-methyl-4,7,8,9,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthren-13-yl]methanediol

[(8R,9S,10R,13S,14S)-10-methyl-4,7,8,9,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthren-13-yl]methanediol (PubChem CID 69398815) has the molecular formula C19H26O2 and a molecular weight of 286.42 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S)-10-methyl-4,7,8,9,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthren-13-yl]methanediol.

Molecular Properties

Compound Name[(8R,9S,10R,13S,14S)-10-methyl-4,7,8,9,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthren-13-yl]methanediol
PubChem CID69398815
Molecular FormulaC19H26O2
Molecular Weight286.42 g/mol
Exact Mass286.19
IUPAC Name[(8R,9S,10R,13S,14S)-10-methyl-4,7,8,9,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthren-13-yl]methanediol
SMILESC[C@]12C=CCCC1=CC[C@H]1[C@@H]3C=CC[C@@]3(C(O)O)CC[C@@H]12
InChIInChI=1S/C19H26O2/c1-18-10-3-2-5-13(18)7-8-14-15(18)9-12-19(17(20)21)11-4-6-16(14)19/h3-4,6-7,10,14-17,20-21H,2,5,8-9,11-12H2,1H3/t14-,15+,16+,18+,19-/m1/s1
InChIKeyWEUUJABHIPTJGV-NLPXPOPTSA-N
XLogP3.57
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(8R,9R,10R,13S,14S)-10,13-dimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol
CID 67025032
[(8R,9S,10R,13R,14S)-17-amino-10-methyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-13-yl]methanol
CID 69398822
10,13,17-trimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 3357660
(8R,9R,10R,13S,14S)-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66709180
15-but-3-enyl-2,16-dimethyl-15-(3-methylbut-1-en-2-yl)tetracyclo[9.7.0.02,8.012,16]octadeca-3,7-diene
CID 165145112
(3R,8S,9S,10R,13R,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-3-ol
CID 154342588
2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-ylidene]propanoic acid
CID 154250262
[(3R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11198244
(8R,9R,10R,13S,14S)-7-amino-10,13-dimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol
CID 69397744
[(3R,10R,13S,17S)-3,17-dihydroxy-10,13-dimethyl-3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]methylidynechromium
CID 89002233
(3S,8S,9S,10R,13S,14S,17E)-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 14731523
(10R,13S)-17-ethenyl-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
CID 54243267

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S)-10-methyl-4,7,8,9,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthren-13-yl]methanediol?
The IUPAC name of [(8R,9S,10R,13S,14S)-10-methyl-4,7,8,9,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthren-13-yl]methanediol (CID 69398815) is [(8R,9S,10R,13S,14S)-10-methyl-4,7,8,9,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthren-13-yl]methanediol.
What is the SMILES notation for [(8R,9S,10R,13S,14S)-10-methyl-4,7,8,9,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthren-13-yl]methanediol?
The canonical SMILES for [(8R,9S,10R,13S,14S)-10-methyl-4,7,8,9,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthren-13-yl]methanediol is C[C@]12C=CCCC1=CC[C@H]1[C@@H]3C=CC[C@@]3(C(O)O)CC[C@@H]12.
What is the InChIKey of [(8R,9S,10R,13S,14S)-10-methyl-4,7,8,9,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthren-13-yl]methanediol?
The InChIKey is WEUUJABHIPTJGV-NLPXPOPTSA-N. The full InChI is InChI=1S/C19H26O2/c1-18-10-3-2-5-13(18)7-8-14-15(18)9-12-19(17(20)21)11-4-6-16(14)19/h3-4,6-7,10,14-17,20-21H,2,5,8-9,11-12H2,1H3/t14-,15+,16+,18+,19-/m1/s1.
What are the key properties of [(8R,9S,10R,13S,14S)-10-methyl-4,7,8,9,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthren-13-yl]methanediol?
[(8R,9S,10R,13S,14S)-10-methyl-4,7,8,9,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthren-13-yl]methanediol has a molecular weight of 286.42 g/mol, XLogP of 3.57, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13S,14S)-10-methyl-4,7,8,9,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthren-13-yl]methanediol is sourced from PubChem (CID 69398815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).