1-benzyl-3-[4-[(13S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butyl]urea

C31H40N2O3 — CID 66623755

About 1-benzyl-3-[4-[(13S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butyl]urea

1-benzyl-3-[4-[(13S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butyl]urea (PubChem CID 66623755) has the molecular formula C31H40N2O3 and a molecular weight of 488.67 g/mol. Its IUPAC name is 1-benzyl-3-[4-[(13S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butyl]urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[4-[(13S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butyl]urea
• PubChem CID: 66623755
• Molecular Formula: C31H40N2O3
• Molecular Weight: 488.67 g/mol
• Exact Mass: 488.30
• IUPAC Name: 1-benzyl-3-[4-[(13S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butyl]urea
• SMILES: COc1ccc2c(c1)CCC1C2CC[C@]2(C)C(=O)CC(CCCCNC(=O)NCc3ccccc3)C12
• InChI: InChI=1S/C31H40N2O3/c1-31-16-15-26-25-14-12-24(36-2)18-22(25)11-13-27(26)29(31)23(19-28(31)34)10-6-7-17-32-30(35)33-20-21-8-4-3-5-9-21/h3-5,8-9,12,14,18,23,26-27,29H,6-7,10-11,13,15-17,19-20H2,1-2H3,(H2,32,33,35)/t23?,26?,27?,29?,31-/m1/s1
• InChIKey: JXYZXZFMVFFGDZ-RYVJCWNXSA-N
• XLogP: 6.02
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.67
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-[(13S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butyl]urea?

The IUPAC name of 1-benzyl-3-[4-[(13S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butyl]urea (CID 66623755) is 1-benzyl-3-[4-[(13S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butyl]urea.

What is the SMILES notation for 1-benzyl-3-[4-[(13S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butyl]urea?

The canonical SMILES for 1-benzyl-3-[4-[(13S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butyl]urea is COc1ccc2c(c1)CCC1C2CC[C@]2(C)C(=O)CC(CCCCNC(=O)NCc3ccccc3)C12.

What is the InChIKey of 1-benzyl-3-[4-[(13S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butyl]urea?

The InChIKey is JXYZXZFMVFFGDZ-RYVJCWNXSA-N. The full InChI is InChI=1S/C31H40N2O3/c1-31-16-15-26-25-14-12-24(36-2)18-22(25)11-13-27(26)29(31)23(19-28(31)34)10-6-7-17-32-30(35)33-20-21-8-4-3-5-9-21/h3-5,8-9,12,14,18,23,26-27,29H,6-7,10-11,13,15-17,19-20H2,1-2H3,(H2,32,33,35)/t23?,26?,27?,29?,31-/m1/s1.

What are the key properties of 1-benzyl-3-[4-[(13S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butyl]urea?

1-benzyl-3-[4-[(13S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butyl]urea has a molecular weight of 488.67 g/mol, XLogP of 6.02, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[4-[(13S,15R)-3-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butyl]urea is sourced from PubChem (CID 66623755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).