(13S,14S)-3-hydroxy-13-methyl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one

C18H20O2 — CID 6451472

IUPAC(13S,14S)-3-hydroxy-13-methyl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCC3=C(CCc4cc(O)ccc43)[C@@H]1CCC2=O
InChIInChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,16,19H,2,4,6-9H2,1H3/t16-,18-/m0/s1
InChIKeyOUGSRCWSHMWPQE-WMZOPIPTSA-N
MW268.36 g/mol
LogP3.87
Rot. Bonds

About (13S,14S)-3-hydroxy-13-methyl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one

(13S,14S)-3-hydroxy-13-methyl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 6451472) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is (13S,14S)-3-hydroxy-13-methyl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(13S,14S)-3-hydroxy-13-methyl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID6451472
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Name(13S,14S)-3-hydroxy-13-methyl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CCC3=C(CCc4cc(O)ccc43)[C@@H]1CCC2=O
InChIInChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,16,19H,2,4,6-9H2,1H3/t16-,18-/m0/s1
InChIKeyOUGSRCWSHMWPQE-WMZOPIPTSA-N
XLogP3.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (13S,14S)-3-hydroxy-13-methyl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

13-methyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-ol
CID 142815625
(13S)-13-methyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
CID 142815627
(13S)-16-bromo-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;cis-(1R,2R)-3,3,4-trimethylcyclopentane-1,2-diol;(13S)-3-hydroxy-13-methyl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;(13S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one;(5R)-5-hydroxy-2,2,3-trimethylcyclopentan-1-one;(13S,16R,17R)-13-methyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 158556570
(13R,16S)-13-methyl-15-methylidene-7,11,12,14,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,16-diol
CID 91462796
(13R)-3-hydroxy-13-methyl-7,11,12,16-tetrahydro-6H-cyclopenta[a]phenanthren-17-one
CID 27234257
(13R,14S)-3-methoxy-13-propan-2-yl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
CID 54537119
5-hydroxy-15-methyl-10-azoniatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one
CID 5248349
(3aS,11aS)-7-hydroxy-11a-methyl-3,3a,10,11-tetrahydro-2H-cyclopenta[i]phenanthridin-1-one
CID 135460342
ethane;(14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 145187135
(3S,3aS)-3a-methyl-2,3,4,5-tetrahydrocyclopenta[a]naphthalene-3,7-diol
CID 22294763
(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-7,17-dione
CID 22295748
(7S,13S)-3,7-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 59103731

Frequently Asked Questions

What is the IUPAC name of (13S,14S)-3-hydroxy-13-methyl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (13S,14S)-3-hydroxy-13-methyl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one (CID 6451472) is (13S,14S)-3-hydroxy-13-methyl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (13S,14S)-3-hydroxy-13-methyl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (13S,14S)-3-hydroxy-13-methyl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one is C[C@]12CCC3=C(CCc4cc(O)ccc43)[C@@H]1CCC2=O.
What is the InChIKey of (13S,14S)-3-hydroxy-13-methyl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is OUGSRCWSHMWPQE-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,16,19H,2,4,6-9H2,1H3/t16-,18-/m0/s1.
What are the key properties of (13S,14S)-3-hydroxy-13-methyl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one?
(13S,14S)-3-hydroxy-13-methyl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 268.36 g/mol, XLogP of 3.87, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,14S)-3-hydroxy-13-methyl-7,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 6451472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).