(8R,9S,10R,13S,14S)-4-hydroxy-13-methyl-5,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one

C18H24O2 — CID 90985773

IUPAC(8R,9S,10R,13S,14S)-4-hydroxy-13-methyl-5,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@]12CCC[C@H]1[C@@H]1C=CC3C(O)C(=O)C=C[C@@H]3[C@H]1CC2
InChIInChI=1S/C18H24O2/c1-18-9-2-3-15(18)13-4-5-14-11(12(13)8-10-18)6-7-16(19)17(14)20/h4-7,11-15,17,20H,2-3,8-10H2,1H3/t11-,12-,13-,14?,15+,17?,18+/m1/s1
InChIKeyYGAFQPQLRKYJQH-ZRXOVVKRSA-N
MW272.39 g/mol
LogP3.12
Rot. Bonds

About (8R,9S,10R,13S,14S)-4-hydroxy-13-methyl-5,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one

(8R,9S,10R,13S,14S)-4-hydroxy-13-methyl-5,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one (PubChem CID 90985773) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S)-4-hydroxy-13-methyl-5,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10R,13S,14S)-4-hydroxy-13-methyl-5,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one
PubChem CID90985773
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name(8R,9S,10R,13S,14S)-4-hydroxy-13-methyl-5,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one
SMILESC[C@@]12CCC[C@H]1[C@@H]1C=CC3C(O)C(=O)C=C[C@@H]3[C@H]1CC2
InChIInChI=1S/C18H24O2/c1-18-9-2-3-15(18)13-4-5-14-11(12(13)8-10-18)6-7-16(19)17(14)20/h4-7,11-15,17,20H,2-3,8-10H2,1H3/t11-,12-,13-,14?,15+,17?,18+/m1/s1
InChIKeyYGAFQPQLRKYJQH-ZRXOVVKRSA-N
XLogP3.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13S,14S)-4-hydroxy-13-methyl-5,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S)-4-hydroxy-13-methyl-5,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10R,13S,14S)-4-hydroxy-13-methyl-5,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one (CID 90985773) is (8R,9S,10R,13S,14S)-4-hydroxy-13-methyl-5,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10R,13S,14S)-4-hydroxy-13-methyl-5,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10R,13S,14S)-4-hydroxy-13-methyl-5,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one is C[C@@]12CCC[C@H]1[C@@H]1C=CC3C(O)C(=O)C=C[C@@H]3[C@H]1CC2.
What is the InChIKey of (8R,9S,10R,13S,14S)-4-hydroxy-13-methyl-5,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one?
The InChIKey is YGAFQPQLRKYJQH-ZRXOVVKRSA-N. The full InChI is InChI=1S/C18H24O2/c1-18-9-2-3-15(18)13-4-5-14-11(12(13)8-10-18)6-7-16(19)17(14)20/h4-7,11-15,17,20H,2-3,8-10H2,1H3/t11-,12-,13-,14?,15+,17?,18+/m1/s1.
What are the key properties of (8R,9S,10R,13S,14S)-4-hydroxy-13-methyl-5,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one?
(8R,9S,10R,13S,14S)-4-hydroxy-13-methyl-5,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one has a molecular weight of 272.39 g/mol, XLogP of 3.12, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13S,14S)-4-hydroxy-13-methyl-5,8,9,10,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 90985773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).