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

C24H32OS — CID 22305477

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

(5R,8R,9S,10S,13S,14S,16Z)-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 22305477) has the molecular formula C24H32OS and a molecular weight of 368.59 g/mol. Its IUPAC name is (5R,8R,9S,10S,13S,14S,16Z)-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (5R,8R,9S,10S,13S,14S,16Z)-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
• PubChem CID: 22305477
• Molecular Formula: C24H32OS
• Molecular Weight: 368.59 g/mol
• Exact Mass: 368.22
• IUPAC Name: (5R,8R,9S,10S,13S,14S,16Z)-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-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\c3cccs3)C[C@@H]12
• InChI: InChI=1S/C24H32OS/c1-23-11-4-3-6-17(23)8-9-19-20(23)10-12-24(2)21(19)15-16(22(24)25)14-18-7-5-13-26-18/h5,7,13-14,17,19-21H,3-4,6,8-12,15H2,1-2H3/b16-14-/t17-,19-,20+,21+,23+,24+/m1/s1
• InChIKey: KEFQOADBHMAFFK-VADJHPBDSA-N
• XLogP: 6.74
• TPSA: 17.07 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	368.59
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5R,8R,9S,10S,13S,14S,16Z)-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one (CID 22305477) is (5R,8R,9S,10S,13S,14S,16Z)-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-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,8R,9S,10S,13S,14S,16Z)-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one?

The canonical SMILES for (5R,8R,9S,10S,13S,14S,16Z)-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-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\c3cccs3)C[C@@H]12.

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

The InChIKey is KEFQOADBHMAFFK-VADJHPBDSA-N. The full InChI is InChI=1S/C24H32OS/c1-23-11-4-3-6-17(23)8-9-19-20(23)10-12-24(2)21(19)15-16(22(24)25)14-18-7-5-13-26-18/h5,7,13-14,17,19-21H,3-4,6,8-12,15H2,1-2H3/b16-14-/t17-,19-,20+,21+,23+,24+/m1/s1.

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

(5R,8R,9S,10S,13S,14S,16Z)-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 368.59 g/mol, XLogP of 6.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8R,9S,10S,13S,14S,16Z)-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 22305477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).