ethane;5-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)pentyl 2,2-dimethylpropanoate

C31H48O4 — CID 143047621

About ethane;5-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)pentyl 2,2-dimethylpropanoate

ethane;5-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)pentyl 2,2-dimethylpropanoate (PubChem CID 143047621) has the molecular formula C31H48O4 and a molecular weight of 484.72 g/mol. Its IUPAC name is ethane;5-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)pentyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: ethane;5-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)pentyl 2,2-dimethylpropanoate
• PubChem CID: 143047621
• Molecular Formula: C31H48O4
• Molecular Weight: 484.72 g/mol
• Exact Mass: 484.36
• IUPAC Name: ethane;5-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)pentyl 2,2-dimethylpropanoate
• SMILES: CC.COc1ccc2c(c1)CCC1C2CCC2(C)C(=O)CC(CCCCCOC(=O)C(C)(C)C)C12
• InChI: InChI=1S/C29H42O4.C2H6/c1-28(2,3)27(31)33-16-8-6-7-9-20-18-25(30)29(4)15-14-23-22-13-11-21(32-5)17-19(22)10-12-24(23)26(20)29;1-2/h11,13,17,20,23-24,26H,6-10,12,14-16,18H2,1-5H3;1-2H3
• InChIKey: UAEXLQCXADSTBB-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.72
LogP ≤ 5	7.52
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;5-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)pentyl 2,2-dimethylpropanoate?

The IUPAC name of ethane;5-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)pentyl 2,2-dimethylpropanoate (CID 143047621) is ethane;5-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)pentyl 2,2-dimethylpropanoate.

What is the SMILES notation for ethane;5-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)pentyl 2,2-dimethylpropanoate?

The canonical SMILES for ethane;5-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)pentyl 2,2-dimethylpropanoate is CC.COc1ccc2c(c1)CCC1C2CCC2(C)C(=O)CC(CCCCCOC(=O)C(C)(C)C)C12.

What is the InChIKey of ethane;5-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)pentyl 2,2-dimethylpropanoate?

The InChIKey is UAEXLQCXADSTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O4.C2H6/c1-28(2,3)27(31)33-16-8-6-7-9-20-18-25(30)29(4)15-14-23-22-13-11-21(32-5)17-19(22)10-12-24(23)26(20)29;1-2/h11,13,17,20,23-24,26H,6-10,12,14-16,18H2,1-5H3;1-2H3.

What are the key properties of ethane;5-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)pentyl 2,2-dimethylpropanoate?

ethane;5-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)pentyl 2,2-dimethylpropanoate has a molecular weight of 484.72 g/mol, XLogP of 7.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;5-(3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl)pentyl 2,2-dimethylpropanoate is sourced from PubChem (CID 143047621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).