[2-[(17R)-17-hydroxy-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-[(2,3-dimethoxyphenyl)methylamino]-4-oxobutanoate

C34H45NO8 — CID 44660605

About [2-[(17R)-17-hydroxy-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-[(2,3-dimethoxyphenyl)methylamino]-4-oxobutanoate

[2-[(17R)-17-hydroxy-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-[(2,3-dimethoxyphenyl)methylamino]-4-oxobutanoate (PubChem CID 44660605) has the molecular formula C34H45NO8 and a molecular weight of 595.73 g/mol. Its IUPAC name is [2-[(17R)-17-hydroxy-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-[(2,3-dimethoxyphenyl)methylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: [2-[(17R)-17-hydroxy-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-[(2,3-dimethoxyphenyl)methylamino]-4-oxobutanoate
• PubChem CID: 44660605
• Molecular Formula: C34H45NO8
• Molecular Weight: 595.73 g/mol
• Exact Mass: 595.31
• IUPAC Name: [2-[(17R)-17-hydroxy-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-[(2,3-dimethoxyphenyl)methylamino]-4-oxobutanoate
• SMILES: COc1cccc(CNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CCC3C4CCC5=CC(=O)CCC5(C)C4CCC32C)c1OC
• InChI: InChI=1S/C34H45NO8/c1-32-15-12-23(36)18-22(32)8-9-24-25(32)13-16-33(2)26(24)14-17-34(33,40)28(37)20-43-30(39)11-10-29(38)35-19-21-6-5-7-27(41-3)31(21)42-4/h5-7,18,24-26,40H,8-17,19-20H2,1-4H3,(H,35,38)/t24?,25?,26?,32?,33?,34-/m0/s1
• InChIKey: XUIRARHEAYONMM-KGSCOUFJSA-N
• XLogP: 4.48
• TPSA: 128.23 Ų
• H-Bond Donors: 2
• 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	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[(17R)-17-hydroxy-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-[(2,3-dimethoxyphenyl)methylamino]-4-oxobutanoate?

The IUPAC name of [2-[(17R)-17-hydroxy-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-[(2,3-dimethoxyphenyl)methylamino]-4-oxobutanoate (CID 44660605) is [2-[(17R)-17-hydroxy-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-[(2,3-dimethoxyphenyl)methylamino]-4-oxobutanoate.

What is the SMILES notation for [2-[(17R)-17-hydroxy-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-[(2,3-dimethoxyphenyl)methylamino]-4-oxobutanoate?

The canonical SMILES for [2-[(17R)-17-hydroxy-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-[(2,3-dimethoxyphenyl)methylamino]-4-oxobutanoate is COc1cccc(CNC(=O)CCC(=O)OCC(=O)[C@@]2(O)CCC3C4CCC5=CC(=O)CCC5(C)C4CCC32C)c1OC.

What is the InChIKey of [2-[(17R)-17-hydroxy-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-[(2,3-dimethoxyphenyl)methylamino]-4-oxobutanoate?

The InChIKey is XUIRARHEAYONMM-KGSCOUFJSA-N. The full InChI is InChI=1S/C34H45NO8/c1-32-15-12-23(36)18-22(32)8-9-24-25(32)13-16-33(2)26(24)14-17-34(33,40)28(37)20-43-30(39)11-10-29(38)35-19-21-6-5-7-27(41-3)31(21)42-4/h5-7,18,24-26,40H,8-17,19-20H2,1-4H3,(H,35,38)/t24?,25?,26?,32?,33?,34-/m0/s1.

What are the key properties of [2-[(17R)-17-hydroxy-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-[(2,3-dimethoxyphenyl)methylamino]-4-oxobutanoate?

[2-[(17R)-17-hydroxy-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-[(2,3-dimethoxyphenyl)methylamino]-4-oxobutanoate has a molecular weight of 595.73 g/mol, XLogP of 4.48, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(17R)-17-hydroxy-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-[(2,3-dimethoxyphenyl)methylamino]-4-oxobutanoate is sourced from PubChem (CID 44660605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).