(8R,10S,13S)-16-benzylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

C26H34O — CID 71964066

About (8R,10S,13S)-16-benzylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one

(8R,10S,13S)-16-benzylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 71964066) has the molecular formula C26H34O and a molecular weight of 362.56 g/mol. Its IUPAC name is (8R,10S,13S)-16-benzylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (8R,10S,13S)-16-benzylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
• PubChem CID: 71964066
• Molecular Formula: C26H34O
• Molecular Weight: 362.56 g/mol
• Exact Mass: 362.26
• IUPAC Name: (8R,10S,13S)-16-benzylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
• SMILES: C[C@]12CCCCC1CC[C@@H]1C2CC[C@]2(C)C(=O)C(=Cc3ccccc3)CC12
• InChI: InChI=1S/C26H34O/c1-25-14-7-6-10-20(25)11-12-21-22(25)13-15-26(2)23(21)17-19(24(26)27)16-18-8-4-3-5-9-18/h3-5,8-9,16,20-23H,6-7,10-15,17H2,1-2H3/t20?,21-,22?,23?,25+,26+/m1/s1
• InChIKey: BXEKJWVUCNPPSL-WTJMXJCISA-N
• XLogP: 6.68
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	362.56
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8R,10S,13S)-16-benzylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?

The IUPAC name of (8R,10S,13S)-16-benzylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 71964066) is (8R,10S,13S)-16-benzylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

What is the SMILES notation for (8R,10S,13S)-16-benzylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?

The canonical SMILES for (8R,10S,13S)-16-benzylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is C[C@]12CCCCC1CC[C@@H]1C2CC[C@]2(C)C(=O)C(=Cc3ccccc3)CC12.

What is the InChIKey of (8R,10S,13S)-16-benzylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?

The InChIKey is BXEKJWVUCNPPSL-WTJMXJCISA-N. The full InChI is InChI=1S/C26H34O/c1-25-14-7-6-10-20(25)11-12-21-22(25)13-15-26(2)23(21)17-19(24(26)27)16-18-8-4-3-5-9-18/h3-5,8-9,16,20-23H,6-7,10-15,17H2,1-2H3/t20?,21-,22?,23?,25+,26+/m1/s1.

What are the key properties of (8R,10S,13S)-16-benzylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?

(8R,10S,13S)-16-benzylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 362.56 g/mol, XLogP of 6.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,10S,13S)-16-benzylidene-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 71964066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).