(8S,9R,13S,14S,17R)-13-methyl-6,7,8,9,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol

C18H22O2 — CID 162853071

IUPAC(8S,9R,13S,14S,17R)-13-methyl-6,7,8,9,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12C=C[C@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@H]2O
InChIInChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,8-10,14-17,19-20H,2,4,6-7H2,1H3/t14-,15+,16-,17+,18-/m0/s1
InChIKeyYAXUWNGFJBVVRM-RZFLPCETSA-N
MW270.37 g/mol
LogP3.39
Rot. Bonds

About (8S,9R,13S,14S,17R)-13-methyl-6,7,8,9,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol

(8S,9R,13S,14S,17R)-13-methyl-6,7,8,9,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 162853071) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is (8S,9R,13S,14S,17R)-13-methyl-6,7,8,9,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8S,9R,13S,14S,17R)-13-methyl-6,7,8,9,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID162853071
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name(8S,9R,13S,14S,17R)-13-methyl-6,7,8,9,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12C=C[C@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@H]2O
InChIInChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,8-10,14-17,19-20H,2,4,6-7H2,1H3/t14-,15+,16-,17+,18-/m0/s1
InChIKeyYAXUWNGFJBVVRM-RZFLPCETSA-N
XLogP3.39
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54403267
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydrochloride
CID 69173401
methane;(13S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158649246
(8R,9S,13S,14R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;sulfuric acid
CID 162333996
acetic acid;(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158530007
(8S,9S,11S,13S,14S,17S)-11,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 23619914
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;bis(nitric acid)
CID 87460830
(8S,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;(8S,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 57358438
(8R,9S,13R,14S)-13-(difluoromethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 154329064
11-fluoro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 143816390
(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-one
CID 11890284

Frequently Asked Questions

What is the IUPAC name of (8S,9R,13S,14S,17R)-13-methyl-6,7,8,9,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8S,9R,13S,14S,17R)-13-methyl-6,7,8,9,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol (CID 162853071) is (8S,9R,13S,14S,17R)-13-methyl-6,7,8,9,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8S,9R,13S,14S,17R)-13-methyl-6,7,8,9,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8S,9R,13S,14S,17R)-13-methyl-6,7,8,9,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol is C[C@]12C=C[C@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@H]2O.
What is the InChIKey of (8S,9R,13S,14S,17R)-13-methyl-6,7,8,9,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is YAXUWNGFJBVVRM-RZFLPCETSA-N. The full InChI is InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,8-10,14-17,19-20H,2,4,6-7H2,1H3/t14-,15+,16-,17+,18-/m0/s1.
What are the key properties of (8S,9R,13S,14S,17R)-13-methyl-6,7,8,9,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol?
(8S,9R,13S,14S,17R)-13-methyl-6,7,8,9,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 270.37 g/mol, XLogP of 3.39, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,13S,14S,17R)-13-methyl-6,7,8,9,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 162853071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).