(13S)-3-hydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-one

C19H22O2 — CID 54338170

IUPAC(13S)-3-hydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-one
SMILESC=C1CCC2C3CC(=O)c4cc(O)ccc4C3CC[C@]12C
InChIInChI=1S/C19H22O2/c1-11-3-6-17-15-10-18(21)16-9-12(20)4-5-13(16)14(15)7-8-19(11,17)2/h4-5,9,14-15,17,20H,1,3,6-8,10H2,2H3/t14?,15?,17?,19-/m1/s1
InChIKeyTWZXSPWHLMNKRF-ZFMVVSJCSA-N
MW282.38 g/mol
LogP4.44
Rot. Bonds

About (13S)-3-hydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-one

(13S)-3-hydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-one (PubChem CID 54338170) has the molecular formula C19H22O2 and a molecular weight of 282.38 g/mol. Its IUPAC name is (13S)-3-hydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(13S)-3-hydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-one
PubChem CID54338170
Molecular FormulaC19H22O2
Molecular Weight282.38 g/mol
Exact Mass282.16
IUPAC Name(13S)-3-hydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-one
SMILESC=C1CCC2C3CC(=O)c4cc(O)ccc4C3CC[C@]12C
InChIInChI=1S/C19H22O2/c1-11-3-6-17-15-10-18(21)16-9-12(20)4-5-13(16)14(15)7-8-19(11,17)2/h4-5,9,14-15,17,20H,1,3,6-8,10H2,2H3/t14?,15?,17?,19-/m1/s1
InChIKeyTWZXSPWHLMNKRF-ZFMVVSJCSA-N
XLogP4.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(8R,9R,13S,14R)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-6,17-dione
CID 139026149
(8R,9S,13S,14S)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 161011013
(8R,9R,13S,14S,16R,17R)-3,16,17-trihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 11876960
(17R)-3,17-dihydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 25118757
13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,6-diol
CID 18315266
(8R,9S,13S,14S)-6-ethylidene-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one
CID 90755801
(13S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-one
CID 149041891
(8R,9S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-one
CID 87308232
(8R,9S,13S,14S,16E)-16-(ethoxymethylidene)-3-hydroxy-13-methyl-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthrene-6,17-dione
CID 67349811
(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,17-dioxo-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-2-carbonitrile
CID 11558624
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135
sodium;hydride;(8S,9R,13S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 173174187

Frequently Asked Questions

What is the IUPAC name of (13S)-3-hydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-one?
The IUPAC name of (13S)-3-hydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-one (CID 54338170) is (13S)-3-hydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (13S)-3-hydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-one?
The canonical SMILES for (13S)-3-hydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-one is C=C1CCC2C3CC(=O)c4cc(O)ccc4C3CC[C@]12C.
What is the InChIKey of (13S)-3-hydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-one?
The InChIKey is TWZXSPWHLMNKRF-ZFMVVSJCSA-N. The full InChI is InChI=1S/C19H22O2/c1-11-3-6-17-15-10-18(21)16-9-12(20)4-5-13(16)14(15)7-8-19(11,17)2/h4-5,9,14-15,17,20H,1,3,6-8,10H2,2H3/t14?,15?,17?,19-/m1/s1.
What are the key properties of (13S)-3-hydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-one?
(13S)-3-hydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-one has a molecular weight of 282.38 g/mol, XLogP of 4.44, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-3-hydroxy-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 54338170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).