ethane;[17-ethenoxy-13-methyl-15-(3-oxobutyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

C35H48O4 — CID 144765105

About ethane;[17-ethenoxy-13-methyl-15-(3-oxobutyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

ethane;[17-ethenoxy-13-methyl-15-(3-oxobutyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate (PubChem CID 144765105) has the molecular formula C35H48O4 and a molecular weight of 532.77 g/mol. Its IUPAC name is ethane;[17-ethenoxy-13-methyl-15-(3-oxobutyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate.

Molecular Properties

• Compound Name: ethane;[17-ethenoxy-13-methyl-15-(3-oxobutyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
• PubChem CID: 144765105
• Molecular Formula: C35H48O4
• Molecular Weight: 532.77 g/mol
• Exact Mass: 532.36
• IUPAC Name: ethane;[17-ethenoxy-13-methyl-15-(3-oxobutyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
• SMILES: C=COC1CC(CCC(C)=O)C2C3CCc4cc(OC(=O)c5ccccc5)ccc4C3CCC12C.CC.CC
• InChI: InChI=1S/C31H36O4.2C2H6/c1-4-34-28-19-23(11-10-20(2)32)29-27-14-12-22-18-24(35-30(33)21-8-6-5-7-9-21)13-15-25(22)26(27)16-17-31(28,29)3;2*1-2/h4-9,13,15,18,23,26-29H,1,10-12,14,16-17,19H2,2-3H3;2*1-2H3
• InChIKey: LMMFWUUTUUHADQ-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.77
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;[17-ethenoxy-13-methyl-15-(3-oxobutyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?

The IUPAC name of ethane;[17-ethenoxy-13-methyl-15-(3-oxobutyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate (CID 144765105) is ethane;[17-ethenoxy-13-methyl-15-(3-oxobutyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate.

What is the SMILES notation for ethane;[17-ethenoxy-13-methyl-15-(3-oxobutyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?

The canonical SMILES for ethane;[17-ethenoxy-13-methyl-15-(3-oxobutyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate is C=COC1CC(CCC(C)=O)C2C3CCc4cc(OC(=O)c5ccccc5)ccc4C3CCC12C.CC.CC.

What is the InChIKey of ethane;[17-ethenoxy-13-methyl-15-(3-oxobutyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?

The InChIKey is LMMFWUUTUUHADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O4.2C2H6/c1-4-34-28-19-23(11-10-20(2)32)29-27-14-12-22-18-24(35-30(33)21-8-6-5-7-9-21)13-15-25(22)26(27)16-17-31(28,29)3;2*1-2/h4-9,13,15,18,23,26-29H,1,10-12,14,16-17,19H2,2-3H3;2*1-2H3.

What are the key properties of ethane;[17-ethenoxy-13-methyl-15-(3-oxobutyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?

ethane;[17-ethenoxy-13-methyl-15-(3-oxobutyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate has a molecular weight of 532.77 g/mol, XLogP of 8.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;[17-ethenoxy-13-methyl-15-(3-oxobutyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate is sourced from PubChem (CID 144765105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).