(5S,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-3-one

C18H26O2 — CID 129011074

IUPAC(5S,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC[C@@H]3C4=CCC(=O)C[C@@H]4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h5,11,14-17,20H,2-4,6-10H2,1H3/t11-,14+,15+,16-,17-,18-/m0/s1
InChIKeyNIELHBRGWMDPDV-PONDEJGUSA-N
MW274.40 g/mol
LogP3.49
Rot. Bonds

About (5S,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-3-one

(5S,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-3-one (PubChem CID 129011074) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is (5S,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(5S,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-3-one
PubChem CID129011074
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name(5S,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-3-one
SMILESC[C@]12CC[C@@H]3C4=CCC(=O)C[C@@H]4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h5,11,14-17,20H,2-4,6-10H2,1H3/t11-,14+,15+,16-,17-,18-/m0/s1
InChIKeyNIELHBRGWMDPDV-PONDEJGUSA-N
XLogP3.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5S,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (5S,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-3-one (CID 129011074) is (5S,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (5S,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (5S,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-3-one is C[C@]12CC[C@@H]3C4=CCC(=O)C[C@@H]4CC[C@H]3[C@@H]1CC[C@@H]2O.
What is the InChIKey of (5S,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-3-one?
The InChIKey is NIELHBRGWMDPDV-PONDEJGUSA-N. The full InChI is InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h5,11,14-17,20H,2-4,6-10H2,1H3/t11-,14+,15+,16-,17-,18-/m0/s1.
What are the key properties of (5S,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-3-one?
(5S,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-3-one has a molecular weight of 274.40 g/mol, XLogP of 3.49, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 129011074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).