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

C26H33ClO — CID 11891900

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

(5R,8S,9R,10S,13S,14R,16E)-16-[(2-chlorophenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 11891900) has the molecular formula C26H33ClO and a molecular weight of 397.00 g/mol. Its IUPAC name is (5R,8S,9R,10S,13S,14R,16E)-16-[(2-chlorophenyl)methylidene]-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: (5R,8S,9R,10S,13S,14R,16E)-16-[(2-chlorophenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
• PubChem CID: 11891900
• Molecular Formula: C26H33ClO
• Molecular Weight: 397.00 g/mol
• Exact Mass: 396.22
• IUPAC Name: (5R,8S,9R,10S,13S,14R,16E)-16-[(2-chlorophenyl)methylidene]-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@]12CCCC[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)C(=O)/C(=C/c3ccccc3Cl)C[C@H]12
• InChI: InChI=1S/C26H33ClO/c1-25-13-6-5-8-19(25)10-11-20-21(25)12-14-26(2)22(20)16-18(24(26)28)15-17-7-3-4-9-23(17)27/h3-4,7,9,15,19-22H,5-6,8,10-14,16H2,1-2H3/b18-15+/t19-,20+,21-,22-,25+,26+/m1/s1
• InChIKey: ABPLWVLRVBSYHB-CGJHSASGSA-N
• XLogP: 7.34
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.00
LogP ≤ 5	7.34
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 (5R,8S,9R,10S,13S,14R,16E)-16-[(2-chlorophenyl)methylidene]-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 (5R,8S,9R,10S,13S,14R,16E)-16-[(2-chlorophenyl)methylidene]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 11891900) is (5R,8S,9R,10S,13S,14R,16E)-16-[(2-chlorophenyl)methylidene]-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 (5R,8S,9R,10S,13S,14R,16E)-16-[(2-chlorophenyl)methylidene]-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 (5R,8S,9R,10S,13S,14R,16E)-16-[(2-chlorophenyl)methylidene]-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@]12CCCC[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)C(=O)/C(=C/c3ccccc3Cl)C[C@H]12.

What is the InChIKey of (5R,8S,9R,10S,13S,14R,16E)-16-[(2-chlorophenyl)methylidene]-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 ABPLWVLRVBSYHB-CGJHSASGSA-N. The full InChI is InChI=1S/C26H33ClO/c1-25-13-6-5-8-19(25)10-11-20-21(25)12-14-26(2)22(20)16-18(24(26)28)15-17-7-3-4-9-23(17)27/h3-4,7,9,15,19-22H,5-6,8,10-14,16H2,1-2H3/b18-15+/t19-,20+,21-,22-,25+,26+/m1/s1.

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

(5R,8S,9R,10S,13S,14R,16E)-16-[(2-chlorophenyl)methylidene]-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 397.00 g/mol, XLogP of 7.34, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S,9R,10S,13S,14R,16E)-16-[(2-chlorophenyl)methylidene]-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 11891900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).