[17-(1-acetyloxyethyl)-13-hydroxy-10-methyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

C29H38O5 — CID 123440312

About [17-(1-acetyloxyethyl)-13-hydroxy-10-methyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate

[17-(1-acetyloxyethyl)-13-hydroxy-10-methyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate (PubChem CID 123440312) has the molecular formula C29H38O5 and a molecular weight of 466.62 g/mol. Its IUPAC name is [17-(1-acetyloxyethyl)-13-hydroxy-10-methyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate.

Molecular Properties

• Compound Name: [17-(1-acetyloxyethyl)-13-hydroxy-10-methyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
• PubChem CID: 123440312
• Molecular Formula: C29H38O5
• Molecular Weight: 466.62 g/mol
• Exact Mass: 466.27
• IUPAC Name: [17-(1-acetyloxyethyl)-13-hydroxy-10-methyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
• SMILES: CC(=O)OC(C)C1CC=C2C3CCC4CC(OC(=O)c5ccccc5)CCC4(C)C3CCC21O
• InChI: InChI=1S/C29H38O5/c1-18(33-19(2)30)24-11-12-26-23-10-9-21-17-22(34-27(31)20-7-5-4-6-8-20)13-15-28(21,3)25(23)14-16-29(24,26)32/h4-8,12,18,21-25,32H,9-11,13-17H2,1-3H3
• InChIKey: YVZWHYFUHQKPQM-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.62
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [17-(1-acetyloxyethyl)-13-hydroxy-10-methyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?

The IUPAC name of [17-(1-acetyloxyethyl)-13-hydroxy-10-methyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate (CID 123440312) is [17-(1-acetyloxyethyl)-13-hydroxy-10-methyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate.

What is the SMILES notation for [17-(1-acetyloxyethyl)-13-hydroxy-10-methyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?

The canonical SMILES for [17-(1-acetyloxyethyl)-13-hydroxy-10-methyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate is CC(=O)OC(C)C1CC=C2C3CCC4CC(OC(=O)c5ccccc5)CCC4(C)C3CCC21O.

What is the InChIKey of [17-(1-acetyloxyethyl)-13-hydroxy-10-methyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?

The InChIKey is YVZWHYFUHQKPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O5/c1-18(33-19(2)30)24-11-12-26-23-10-9-21-17-22(34-27(31)20-7-5-4-6-8-20)13-15-28(21,3)25(23)14-16-29(24,26)32/h4-8,12,18,21-25,32H,9-11,13-17H2,1-3H3.

What are the key properties of [17-(1-acetyloxyethyl)-13-hydroxy-10-methyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate?

[17-(1-acetyloxyethyl)-13-hydroxy-10-methyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate has a molecular weight of 466.62 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [17-(1-acetyloxyethyl)-13-hydroxy-10-methyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate is sourced from PubChem (CID 123440312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).