1-[(4aR,6aS,10aS)-2-hydroxy-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,10,10a,11,11a,11b,12-tetradecahydroindeno[2,1-a]phenanthren-6b-yl]ethanone

C25H36O2 — CID 171979172

About 1-[(4aR,6aS,10aS)-2-hydroxy-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,10,10a,11,11a,11b,12-tetradecahydroindeno[2,1-a]phenanthren-6b-yl]ethanone

1-[(4aR,6aS,10aS)-2-hydroxy-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,10,10a,11,11a,11b,12-tetradecahydroindeno[2,1-a]phenanthren-6b-yl]ethanone (PubChem CID 171979172) has the molecular formula C25H36O2 and a molecular weight of 368.56 g/mol. Its IUPAC name is 1-[(4aR,6aS,10aS)-2-hydroxy-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,10,10a,11,11a,11b,12-tetradecahydroindeno[2,1-a]phenanthren-6b-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(4aR,6aS,10aS)-2-hydroxy-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,10,10a,11,11a,11b,12-tetradecahydroindeno[2,1-a]phenanthren-6b-yl]ethanone
• PubChem CID: 171979172
• Molecular Formula: C25H36O2
• Molecular Weight: 368.56 g/mol
• Exact Mass: 368.27
• IUPAC Name: 1-[(4aR,6aS,10aS)-2-hydroxy-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,10,10a,11,11a,11b,12-tetradecahydroindeno[2,1-a]phenanthren-6b-yl]ethanone
• SMILES: CC(=O)C12CC=CC[C@H]1CC1C3CC=C4CC(O)CC[C@]4(C)C3CC[C@@]12C
• InChI: InChI=1S/C25H36O2/c1-16(26)25-11-5-4-6-18(25)15-22-20-8-7-17-14-19(27)9-12-23(17,2)21(20)10-13-24(22,25)3/h4-5,7,18-22,27H,6,8-15H2,1-3H3/t18-,19?,20?,21?,22?,23-,24-,25?/m0/s1
• InChIKey: HVHYRVHDTSSVNF-KNLYRDEVSA-N
• XLogP: 5.46
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	368.56
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,6aS,10aS)-2-hydroxy-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,10,10a,11,11a,11b,12-tetradecahydroindeno[2,1-a]phenanthren-6b-yl]ethanone?

The IUPAC name of 1-[(4aR,6aS,10aS)-2-hydroxy-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,10,10a,11,11a,11b,12-tetradecahydroindeno[2,1-a]phenanthren-6b-yl]ethanone (CID 171979172) is 1-[(4aR,6aS,10aS)-2-hydroxy-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,10,10a,11,11a,11b,12-tetradecahydroindeno[2,1-a]phenanthren-6b-yl]ethanone.

What is the SMILES notation for 1-[(4aR,6aS,10aS)-2-hydroxy-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,10,10a,11,11a,11b,12-tetradecahydroindeno[2,1-a]phenanthren-6b-yl]ethanone?

The canonical SMILES for 1-[(4aR,6aS,10aS)-2-hydroxy-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,10,10a,11,11a,11b,12-tetradecahydroindeno[2,1-a]phenanthren-6b-yl]ethanone is CC(=O)C12CC=CC[C@H]1CC1C3CC=C4CC(O)CC[C@]4(C)C3CC[C@@]12C.

What is the InChIKey of 1-[(4aR,6aS,10aS)-2-hydroxy-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,10,10a,11,11a,11b,12-tetradecahydroindeno[2,1-a]phenanthren-6b-yl]ethanone?

The InChIKey is HVHYRVHDTSSVNF-KNLYRDEVSA-N. The full InChI is InChI=1S/C25H36O2/c1-16(26)25-11-5-4-6-18(25)15-22-20-8-7-17-14-19(27)9-12-23(17,2)21(20)10-13-24(22,25)3/h4-5,7,18-22,27H,6,8-15H2,1-3H3/t18-,19?,20?,21?,22?,23-,24-,25?/m0/s1.

What are the key properties of 1-[(4aR,6aS,10aS)-2-hydroxy-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,10,10a,11,11a,11b,12-tetradecahydroindeno[2,1-a]phenanthren-6b-yl]ethanone?

1-[(4aR,6aS,10aS)-2-hydroxy-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,10,10a,11,11a,11b,12-tetradecahydroindeno[2,1-a]phenanthren-6b-yl]ethanone has a molecular weight of 368.56 g/mol, XLogP of 5.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4aR,6aS,10aS)-2-hydroxy-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,10,10a,11,11a,11b,12-tetradecahydroindeno[2,1-a]phenanthren-6b-yl]ethanone is sourced from PubChem (CID 171979172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).