ethane;[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(4-methylphenyl)methanone

C31H48O2 — CID 145087725

About ethane;[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(4-methylphenyl)methanone

ethane;[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(4-methylphenyl)methanone (PubChem CID 145087725) has the molecular formula C31H48O2 and a molecular weight of 452.72 g/mol. Its IUPAC name is ethane;[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(4-methylphenyl)methanone.

Molecular Properties

• Compound Name: ethane;[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(4-methylphenyl)methanone
• PubChem CID: 145087725
• Molecular Formula: C31H48O2
• Molecular Weight: 452.72 g/mol
• Exact Mass: 452.37
• IUPAC Name: ethane;[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(4-methylphenyl)methanone
• SMILES: CC.COCC12CCC(C)CC1CCC1C3CCC(C(=O)c4ccc(C)cc4)C3(C)CCC12
• InChI: InChI=1S/C29H42O2.C2H6/c1-19-5-7-21(8-6-19)27(30)26-12-11-24-23-10-9-22-17-20(2)13-16-29(22,18-31-4)25(23)14-15-28(24,26)3;1-2/h5-8,20,22-26H,9-18H2,1-4H3;1-2H3
• InChIKey: RHPIPDTWLICOBA-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.72
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of ethane;[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(4-methylphenyl)methanone?

The IUPAC name of ethane;[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(4-methylphenyl)methanone (CID 145087725) is ethane;[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(4-methylphenyl)methanone.

What is the SMILES notation for ethane;[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(4-methylphenyl)methanone?

The canonical SMILES for ethane;[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(4-methylphenyl)methanone is CC.COCC12CCC(C)CC1CCC1C3CCC(C(=O)c4ccc(C)cc4)C3(C)CCC12.

What is the InChIKey of ethane;[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(4-methylphenyl)methanone?

The InChIKey is RHPIPDTWLICOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O2.C2H6/c1-19-5-7-21(8-6-19)27(30)26-12-11-24-23-10-9-22-17-20(2)13-16-29(22,18-31-4)25(23)14-15-28(24,26)3;1-2/h5-8,20,22-26H,9-18H2,1-4H3;1-2H3.

What are the key properties of ethane;[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(4-methylphenyl)methanone?

ethane;[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(4-methylphenyl)methanone has a molecular weight of 452.72 g/mol, XLogP of 8.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;[10-(methoxymethyl)-3,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 145087725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).