4-[(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)amino]butanoic acid

C22H31NO3 — CID 53463554

About 4-[(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)amino]butanoic acid

4-[(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)amino]butanoic acid (PubChem CID 53463554) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is 4-[(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)amino]butanoic acid
• PubChem CID: 53463554
• Molecular Formula: C22H31NO3
• Molecular Weight: 357.49 g/mol
• Exact Mass: 357.23
• IUPAC Name: 4-[(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)amino]butanoic acid
• SMILES: CC12CCC3c4ccc(O)cc4CCC3C1CCC2NCCCC(=O)O
• InChI: InChI=1S/C22H31NO3/c1-22-11-10-17-16-7-5-15(24)13-14(16)4-6-18(17)19(22)8-9-20(22)23-12-2-3-21(25)26/h5,7,13,17-20,23-24H,2-4,6,8-12H2,1H3,(H,25,26)
• InChIKey: XVHWIBHQOHTZNS-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.49
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
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 4-[(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)amino]butanoic acid?

The IUPAC name of 4-[(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)amino]butanoic acid (CID 53463554) is 4-[(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)amino]butanoic acid.

What is the SMILES notation for 4-[(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)amino]butanoic acid?

The canonical SMILES for 4-[(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)amino]butanoic acid is CC12CCC3c4ccc(O)cc4CCC3C1CCC2NCCCC(=O)O.

What is the InChIKey of 4-[(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)amino]butanoic acid?

The InChIKey is XVHWIBHQOHTZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3/c1-22-11-10-17-16-7-5-15(24)13-14(16)4-6-18(17)19(22)8-9-20(22)23-12-2-3-21(25)26/h5,7,13,17-20,23-24H,2-4,6,8-12H2,1H3,(H,25,26).

What are the key properties of 4-[(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)amino]butanoic acid?

4-[(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)amino]butanoic acid has a molecular weight of 357.49 g/mol, XLogP of 4.07, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)amino]butanoic acid is sourced from PubChem (CID 53463554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).