(8R,9S,10R,13R,14S)-13-methyl-2,3,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-one

C18H26O — CID 151935010

IUPAC(8R,9S,10R,13R,14S)-13-methyl-2,3,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-one
SMILESC[C@@]12C=CC[C@H]1[C@@H]1CCC3C(=O)CCC[C@@H]3[C@H]1CC2
InChIInChI=1S/C18H26O/c1-18-10-3-5-16(18)14-7-8-15-12(13(14)9-11-18)4-2-6-17(15)19/h3,10,12-16H,2,4-9,11H2,1H3/t12-,13-,14-,15?,16+,18+/m1/s1
InChIKeySZPJRXABVDOWKQ-GXWBWCTJSA-N
MW258.40 g/mol
LogP4.37
Rot. Bonds

About (8R,9S,10R,13R,14S)-13-methyl-2,3,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-one

(8R,9S,10R,13R,14S)-13-methyl-2,3,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-one (PubChem CID 151935010) has the molecular formula C18H26O and a molecular weight of 258.40 g/mol. Its IUPAC name is (8R,9S,10R,13R,14S)-13-methyl-2,3,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-one.

Molecular Properties

Compound Name(8R,9S,10R,13R,14S)-13-methyl-2,3,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-one
PubChem CID151935010
Molecular FormulaC18H26O
Molecular Weight258.40 g/mol
Exact Mass258.20
IUPAC Name(8R,9S,10R,13R,14S)-13-methyl-2,3,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-one
SMILESC[C@@]12C=CC[C@H]1[C@@H]1CCC3C(=O)CCC[C@@H]3[C@H]1CC2
InChIInChI=1S/C18H26O/c1-18-10-3-5-16(18)14-7-8-15-12(13(14)9-11-18)4-2-6-17(15)19/h3,10,12-16H,2,4-9,11H2,1H3/t12-,13-,14-,15?,16+,18+/m1/s1
InChIKeySZPJRXABVDOWKQ-GXWBWCTJSA-N
XLogP4.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.40
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (8R,9S,10R,13R,14S)-13-methyl-2,3,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-one with MolForge

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Related Compounds

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CID 68931494
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Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13R,14S)-13-methyl-2,3,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-one?
The IUPAC name of (8R,9S,10R,13R,14S)-13-methyl-2,3,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-one (CID 151935010) is (8R,9S,10R,13R,14S)-13-methyl-2,3,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-one.
What is the SMILES notation for (8R,9S,10R,13R,14S)-13-methyl-2,3,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-one?
The canonical SMILES for (8R,9S,10R,13R,14S)-13-methyl-2,3,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-one is C[C@@]12C=CC[C@H]1[C@@H]1CCC3C(=O)CCC[C@@H]3[C@H]1CC2.
What is the InChIKey of (8R,9S,10R,13R,14S)-13-methyl-2,3,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-one?
The InChIKey is SZPJRXABVDOWKQ-GXWBWCTJSA-N. The full InChI is InChI=1S/C18H26O/c1-18-10-3-5-16(18)14-7-8-15-12(13(14)9-11-18)4-2-6-17(15)19/h3,10,12-16H,2,4-9,11H2,1H3/t12-,13-,14-,15?,16+,18+/m1/s1.
What are the key properties of (8R,9S,10R,13R,14S)-13-methyl-2,3,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-one?
(8R,9S,10R,13R,14S)-13-methyl-2,3,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-one has a molecular weight of 258.40 g/mol, XLogP of 4.37, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10R,13R,14S)-13-methyl-2,3,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-4-one is sourced from PubChem (CID 151935010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).