methyl 2-[[4-(17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)benzoyl]amino]benzoate

C33H35NO5 — CID 123668371

About methyl 2-[[4-(17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)benzoyl]amino]benzoate

methyl 2-[[4-(17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)benzoyl]amino]benzoate (PubChem CID 123668371) has the molecular formula C33H35NO5 and a molecular weight of 525.65 g/mol. Its IUPAC name is methyl 2-[[4-(17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)benzoyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[4-(17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)benzoyl]amino]benzoate
• PubChem CID: 123668371
• Molecular Formula: C33H35NO5
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.25
• IUPAC Name: methyl 2-[[4-(17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)benzoyl]amino]benzoate
• SMILES: COC(=O)c1ccccc1NC(=O)c1ccc(C2CC3(C)C(O)CCC3C3CCC4=CC(=O)CCC4=C23)cc1
• InChI: InChI=1S/C33H35NO5/c1-33-18-26(30-23-14-12-22(35)17-21(23)11-13-24(30)27(33)15-16-29(33)36)19-7-9-20(10-8-19)31(37)34-28-6-4-3-5-25(28)32(38)39-2/h3-10,17,24,26-27,29,36H,11-16,18H2,1-2H3,(H,34,37)
• InChIKey: PZHZTJGPZBKHTP-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)benzoyl]amino]benzoate?

The IUPAC name of methyl 2-[[4-(17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)benzoyl]amino]benzoate (CID 123668371) is methyl 2-[[4-(17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)benzoyl]amino]benzoate.

What is the SMILES notation for methyl 2-[[4-(17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)benzoyl]amino]benzoate?

The canonical SMILES for methyl 2-[[4-(17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)benzoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1ccc(C2CC3(C)C(O)CCC3C3CCC4=CC(=O)CCC4=C23)cc1.

What is the InChIKey of methyl 2-[[4-(17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)benzoyl]amino]benzoate?

The InChIKey is PZHZTJGPZBKHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO5/c1-33-18-26(30-23-14-12-22(35)17-21(23)11-13-24(30)27(33)15-16-29(33)36)19-7-9-20(10-8-19)31(37)34-28-6-4-3-5-25(28)32(38)39-2/h3-10,17,24,26-27,29,36H,11-16,18H2,1-2H3,(H,34,37).

What are the key properties of methyl 2-[[4-(17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)benzoyl]amino]benzoate?

methyl 2-[[4-(17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)benzoyl]amino]benzoate has a molecular weight of 525.65 g/mol, XLogP of 5.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-(17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl)benzoyl]amino]benzoate is sourced from PubChem (CID 123668371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).