[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutanoate

C34H45NO8 — CID 4979047

About [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutanoate

[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutanoate (PubChem CID 4979047) has the molecular formula C34H45NO8 and a molecular weight of 595.73 g/mol. Its IUPAC name is [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutanoate
• PubChem CID: 4979047
• Molecular Formula: C34H45NO8
• Molecular Weight: 595.73 g/mol
• Exact Mass: 595.31
• IUPAC Name: [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutanoate
• SMILES: COc1ccc(CCNC(=O)CCC(=O)OCC(=O)C2(O)CCC3C4CCC5=CC(=O)CCC5(C)C4C(O)CC32C)cc1
• InChI: InChI=1S/C34H45NO8/c1-32-15-12-23(36)18-22(32)6-9-25-26-13-16-34(41,33(26,2)19-27(37)31(25)32)28(38)20-43-30(40)11-10-29(39)35-17-14-21-4-7-24(42-3)8-5-21/h4-5,7-8,18,25-27,31,37,41H,6,9-17,19-20H2,1-3H3,(H,35,39)
• InChIKey: UNLZDYGLXLATKJ-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 139.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.73
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutanoate?

The IUPAC name of [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutanoate (CID 4979047) is [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutanoate.

What is the SMILES notation for [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutanoate?

The canonical SMILES for [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutanoate is COc1ccc(CCNC(=O)CCC(=O)OCC(=O)C2(O)CCC3C4CCC5=CC(=O)CCC5(C)C4C(O)CC32C)cc1.

What is the InChIKey of [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutanoate?

The InChIKey is UNLZDYGLXLATKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45NO8/c1-32-15-12-23(36)18-22(32)6-9-25-26-13-16-34(41,33(26,2)19-27(37)31(25)32)28(38)20-43-30(40)11-10-29(39)35-17-14-21-4-7-24(42-3)8-5-21/h4-5,7-8,18,25-27,31,37,41H,6,9-17,19-20H2,1-3H3,(H,35,39).

What are the key properties of [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutanoate?

[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutanoate has a molecular weight of 595.73 g/mol, XLogP of 3.48, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutanoate is sourced from PubChem (CID 4979047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).