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

C24H30O2S — CID 124898089

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

(3S,8S,9R,10R,13R,14R,16E)-3-hydroxy-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 124898089) has the molecular formula C24H30O2S and a molecular weight of 382.57 g/mol. Its IUPAC name is (3S,8S,9R,10R,13R,14R,16E)-3-hydroxy-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (3S,8S,9R,10R,13R,14R,16E)-3-hydroxy-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
• PubChem CID: 124898089
• Molecular Formula: C24H30O2S
• Molecular Weight: 382.57 g/mol
• Exact Mass: 382.20
• IUPAC Name: (3S,8S,9R,10R,13R,14R,16E)-3-hydroxy-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one
• SMILES: C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1cccs1)C2=O
• InChI: InChI=1S/C24H30O2S/c1-23-9-7-17(25)14-16(23)5-6-19-20(23)8-10-24(2)21(19)13-15(22(24)26)12-18-4-3-11-27-18/h3-5,11-12,17,19-21,25H,6-10,13-14H2,1-2H3/b15-12+/t17-,19-,20+,21+,23-,24+/m0/s1
• InChIKey: IWWSCPLMANPYFX-AWBBGMINSA-N
• XLogP: 5.63
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.57
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,8S,9R,10R,13R,14R,16E)-3-hydroxy-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one (CID 124898089) is (3S,8S,9R,10R,13R,14R,16E)-3-hydroxy-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one.

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

The canonical SMILES for (3S,8S,9R,10R,13R,14R,16E)-3-hydroxy-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one is C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1cccs1)C2=O.

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

The InChIKey is IWWSCPLMANPYFX-AWBBGMINSA-N. The full InChI is InChI=1S/C24H30O2S/c1-23-9-7-17(25)14-16(23)5-6-19-20(23)8-10-24(2)21(19)13-15(22(24)26)12-18-4-3-11-27-18/h3-5,11-12,17,19-21,25H,6-10,13-14H2,1-2H3/b15-12+/t17-,19-,20+,21+,23-,24+/m0/s1.

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

(3S,8S,9R,10R,13R,14R,16E)-3-hydroxy-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 382.57 g/mol, XLogP of 5.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S,9R,10R,13R,14R,16E)-3-hydroxy-10,13-dimethyl-16-(thiophen-2-ylmethylidene)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 124898089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).