Acepreval

C₂₈H₃₈O₇ — CID 5284612

About Acepreval

Acepreval (PubChem CID 5284612) has the molecular formula C₂₈H₃₈O₇ and a molecular weight of 486.61 g/mol. Its IUPAC name is [(8S,9S,10R,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate.

Molecular Properties

• Compound Name: Acepreval
• PubChem CID: 5284612
• Molecular Formula: C₂₈H₃₈O₇
• Molecular Weight: 486.61 g/mol
• Exact Mass: 486.26
• IUPAC Name: [(8S,9S,10R,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate
• SMILES: CCCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C28H38O7/c1-5-6-7-24(33)35-28(23(32)16-34-17(2)29)13-11-21-20-9-8-18-14-19(30)10-12-26(18,3)25(20)22(31)15-27(21,28)4/h10,12,14,20-22,25,31H,5-9,11,13,15-16H2,1-4H3/t20-,21-,22-,25+,26-,27-,28-/m0/s1
• InChIKey: DGYSDXLCLKPUBR-SLPNHVECSA-N
• XLogP: 3.87
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.61
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of Acepreval?

The IUPAC name of Acepreval (CID 5284612) is [(8S,9S,10R,11S,13S,14S,17R)-17-(2-acetyloxyacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] pentanoate.

What is the SMILES notation for Acepreval?

The canonical SMILES for Acepreval is CCCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.

What is the InChIKey of Acepreval?

The InChIKey is DGYSDXLCLKPUBR-SLPNHVECSA-N. The full InChI is InChI=1S/C28H38O7/c1-5-6-7-24(33)35-28(23(32)16-34-17(2)29)13-11-21-20-9-8-18-14-19(30)10-12-26(18,3)25(20)22(31)15-27(21,28)4/h10,12,14,20-22,25,31H,5-9,11,13,15-16H2,1-4H3/t20-,21-,22-,25+,26-,27-,28-/m0/s1.

What are the key properties of Acepreval?

Acepreval has a molecular weight of 486.61 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Acepreval is sourced from PubChem (CID 5284612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5284612 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2252 — approved-drug record (CC BY-SA 4.0)

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