(13S)-13-methyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol

C18H22O2 — CID 142815627

IUPAC(13S)-13-methyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CCC3=C(CCc4cc(O)ccc43)C1CCC2O
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/h3,5,10,16-17,19-20H,2,4,6-9H2,1H3/t16?,17?,18-/m0/s1
InChIKeyUWYDUSMQFLTKBQ-ABHNRTSZSA-N
MW270.37 g/mol
LogP3.66
Rot. Bonds

About (13S)-13-methyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol

(13S)-13-methyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 142815627) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is (13S)-13-methyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(13S)-13-methyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID142815627
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name(13S)-13-methyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CCC3=C(CCc4cc(O)ccc43)C1CCC2O
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/h3,5,10,16-17,19-20H,2,4,6-9H2,1H3/t16?,17?,18-/m0/s1
InChIKeyUWYDUSMQFLTKBQ-ABHNRTSZSA-N
XLogP3.66
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 ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (13S)-13-methyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(13R,14R,17R)-13-methyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 59912600
13-methyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-ol
CID 142815625
(13S,14S)-3-hydroxy-13-methyl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
CID 6451472
(13R,16S)-13-methyl-15-methylidene-7,11,12,14,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol
CID 91462796
(2R,4R,6S,7S)-4,7-dimethylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-1(10),11(16),12,14-tetraene-6,14-diol
CID 11087764
(13R,14S,17S)-3-methoxy-13-propan-2-yl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 101123775
8,13-dimethyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,17-diol;propane
CID 142090114
(3S,3aS)-3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalene-3,7-diol
CID 22294763
(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,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;hydrochloride
CID 69173401
(13R)-3-hydroxy-13-methyl-7,11,12,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-one
CID 27234257

Frequently Asked Questions

What is the IUPAC name of (13S)-13-methyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (13S)-13-methyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol (CID 142815627) is (13S)-13-methyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (13S)-13-methyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (13S)-13-methyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol is C[C@]12CCC3=C(CCc4cc(O)ccc43)C1CCC2O.
What is the InChIKey of (13S)-13-methyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is UWYDUSMQFLTKBQ-ABHNRTSZSA-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/h3,5,10,16-17,19-20H,2,4,6-9H2,1H3/t16?,17?,18-/m0/s1.
What are the key properties of (13S)-13-methyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol?
(13S)-13-methyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 270.37 g/mol, XLogP of 3.66, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-13-methyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 142815627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).