[17-(1-acetyloxyethyl)-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbutanoate

C28H44O8 — CID 162946258

About [17-(1-acetyloxyethyl)-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbutanoate

[17-(1-acetyloxyethyl)-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbutanoate (PubChem CID 162946258) has the molecular formula C28H44O8 and a molecular weight of 508.65 g/mol. Its IUPAC name is [17-(1-acetyloxyethyl)-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbutanoate.

Molecular Properties

• Compound Name: [17-(1-acetyloxyethyl)-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbutanoate
• PubChem CID: 162946258
• Molecular Formula: C28H44O8
• Molecular Weight: 508.65 g/mol
• Exact Mass: 508.30
• IUPAC Name: [17-(1-acetyloxyethyl)-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbutanoate
• SMILES: CCC(C)C(=O)OC1CC2C3(C)CCC(O)CC3=CCC2(O)C2(O)CCC(O)(C(C)OC(C)=O)C12C
• InChI: InChI=1S/C28H44O8/c1-7-16(2)23(31)36-22-15-21-24(5)10-9-20(30)14-19(24)8-11-27(21,33)28(34)13-12-26(32,25(22,28)6)17(3)35-18(4)29/h8,16-17,20-22,30,32-34H,7,9-15H2,1-6H3
• InChIKey: QJVOCQAZQZVJPM-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 133.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.65
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [17-(1-acetyloxyethyl)-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbutanoate?

The IUPAC name of [17-(1-acetyloxyethyl)-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbutanoate (CID 162946258) is [17-(1-acetyloxyethyl)-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbutanoate.

What is the SMILES notation for [17-(1-acetyloxyethyl)-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbutanoate?

The canonical SMILES for [17-(1-acetyloxyethyl)-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbutanoate is CCC(C)C(=O)OC1CC2C3(C)CCC(O)CC3=CCC2(O)C2(O)CCC(O)(C(C)OC(C)=O)C12C.

What is the InChIKey of [17-(1-acetyloxyethyl)-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbutanoate?

The InChIKey is QJVOCQAZQZVJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O8/c1-7-16(2)23(31)36-22-15-21-24(5)10-9-20(30)14-19(24)8-11-27(21,33)28(34)13-12-26(32,25(22,28)6)17(3)35-18(4)29/h8,16-17,20-22,30,32-34H,7,9-15H2,1-6H3.

What are the key properties of [17-(1-acetyloxyethyl)-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbutanoate?

[17-(1-acetyloxyethyl)-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbutanoate has a molecular weight of 508.65 g/mol, XLogP of 2.79, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [17-(1-acetyloxyethyl)-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] 2-methylbutanoate is sourced from PubChem (CID 162946258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).