ethane;4-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)butyl 2,2-dimethylpropanoate

C32H52O4 — CID 143047610

About ethane;4-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)butyl 2,2-dimethylpropanoate

ethane;4-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)butyl 2,2-dimethylpropanoate (PubChem CID 143047610) has the molecular formula C32H52O4 and a molecular weight of 500.76 g/mol. Its IUPAC name is ethane;4-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)butyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: ethane;4-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)butyl 2,2-dimethylpropanoate
• PubChem CID: 143047610
• Molecular Formula: C32H52O4
• Molecular Weight: 500.76 g/mol
• Exact Mass: 500.39
• IUPAC Name: ethane;4-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)butyl 2,2-dimethylpropanoate
• SMILES: CC.CC.COc1ccc2c(c1)CCC1C2CCC2(C)C(=O)CC(CCCCOC(=O)C(C)(C)C)C12
• InChI: InChI=1S/C28H40O4.2C2H6/c1-27(2,3)26(30)32-15-7-6-8-19-17-24(29)28(4)14-13-22-21-12-10-20(31-5)16-18(21)9-11-23(22)25(19)28;2*1-2/h10,12,16,19,22-23,25H,6-9,11,13-15,17H2,1-5H3;2*1-2H3
• InChIKey: LYPDCFZLDICWEA-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.76
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;4-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)butyl 2,2-dimethylpropanoate?

The IUPAC name of ethane;4-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)butyl 2,2-dimethylpropanoate (CID 143047610) is ethane;4-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)butyl 2,2-dimethylpropanoate.

What is the SMILES notation for ethane;4-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)butyl 2,2-dimethylpropanoate?

The canonical SMILES for ethane;4-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)butyl 2,2-dimethylpropanoate is CC.CC.COc1ccc2c(c1)CCC1C2CCC2(C)C(=O)CC(CCCCOC(=O)C(C)(C)C)C12.

What is the InChIKey of ethane;4-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)butyl 2,2-dimethylpropanoate?

The InChIKey is LYPDCFZLDICWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O4.2C2H6/c1-27(2,3)26(30)32-15-7-6-8-19-17-24(29)28(4)14-13-22-21-12-10-20(31-5)16-18(21)9-11-23(22)25(19)28;2*1-2/h10,12,16,19,22-23,25H,6-9,11,13-15,17H2,1-5H3;2*1-2H3.

What are the key properties of ethane;4-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)butyl 2,2-dimethylpropanoate?

ethane;4-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)butyl 2,2-dimethylpropanoate has a molecular weight of 500.76 g/mol, XLogP of 8.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)butyl 2,2-dimethylpropanoate is sourced from PubChem (CID 143047610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).