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

C23H33N3O3 — CID 143047643

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

1-amino-3-[4-[(15S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butyl]urea (PubChem CID 143047643) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is 1-amino-3-[4-[(15S)-3-hydroxy-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-amino-3-[4-[(15S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butyl]urea
• PubChem CID: 143047643
• Molecular Formula: C23H33N3O3
• Molecular Weight: 399.54 g/mol
• Exact Mass: 399.25
• IUPAC Name: 1-amino-3-[4-[(15S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butyl]urea
• SMILES: CC12CCC3c4ccc(O)cc4CCC3C1C(CCCCNC(=O)NN)CC2=O
• InChI: InChI=1S/C23H33N3O3/c1-23-10-9-18-17-8-6-16(27)12-14(17)5-7-19(18)21(23)15(13-20(23)28)4-2-3-11-25-22(29)26-24/h6,8,12,15,18-19,21,27H,2-5,7,9-11,13,24H2,1H3,(H2,25,26,29)
• InChIKey: DUTVVWVQNRKHLA-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 104.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.54
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[4-[(15S)-3-hydroxy-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-amino-3-[4-[(15S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butyl]urea (CID 143047643) is 1-amino-3-[4-[(15S)-3-hydroxy-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-amino-3-[4-[(15S)-3-hydroxy-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-amino-3-[4-[(15S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butyl]urea is CC12CCC3c4ccc(O)cc4CCC3C1C(CCCCNC(=O)NN)CC2=O.

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

The InChIKey is DUTVVWVQNRKHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-23-10-9-18-17-8-6-16(27)12-14(17)5-7-19(18)21(23)15(13-20(23)28)4-2-3-11-25-22(29)26-24/h6,8,12,15,18-19,21,27H,2-5,7,9-11,13,24H2,1H3,(H2,25,26,29).

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

1-amino-3-[4-[(15S)-3-hydroxy-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 399.54 g/mol, XLogP of 3.39, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-3-[4-[(15S)-3-hydroxy-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 143047643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).