4-[4-[[(4R)-4-[(10S,13R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoylamino]butanoic acid

C32H54N2O7 — CID 118657453

About 4-[4-[[(4R)-4-[(10S,13R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoylamino]butanoic acid

4-[4-[[(4R)-4-[(10S,13R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoylamino]butanoic acid (PubChem CID 118657453) has the molecular formula C32H54N2O7 and a molecular weight of 578.79 g/mol. Its IUPAC name is 4-[4-[[(4R)-4-[(10S,13R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-[4-[[(4R)-4-[(10S,13R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoylamino]butanoic acid
• PubChem CID: 118657453
• Molecular Formula: C32H54N2O7
• Molecular Weight: 578.79 g/mol
• Exact Mass: 578.39
• IUPAC Name: 4-[4-[[(4R)-4-[(10S,13R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoylamino]butanoic acid
• SMILES: C[C@H](CCC(=O)NCCCC(=O)NCCCC(=O)O)C1CCC2C3C(O)CC4CC(O)CC[C@]4(C)C3CC(O)[C@@]21C
• InChI: InChI=1S/C32H54N2O7/c1-19(8-11-28(39)34-14-4-6-27(38)33-15-5-7-29(40)41)22-9-10-23-30-24(18-26(37)32(22,23)3)31(2)13-12-21(35)16-20(31)17-25(30)36/h19-26,30,35-37H,4-18H2,1-3H3,(H,33,38)(H,34,39)(H,40,41)/t19-,20?,21?,22?,23?,24?,25?,26?,30?,31+,32-/m1/s1
• InChIKey: JFLIDBLRCWGPLH-OTDWKKNZSA-N
• XLogP: 3.24
• TPSA: 156.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.79
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(4R)-4-[(10S,13R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoylamino]butanoic acid?

The IUPAC name of 4-[4-[[(4R)-4-[(10S,13R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoylamino]butanoic acid (CID 118657453) is 4-[4-[[(4R)-4-[(10S,13R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoylamino]butanoic acid.

What is the SMILES notation for 4-[4-[[(4R)-4-[(10S,13R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoylamino]butanoic acid?

The canonical SMILES for 4-[4-[[(4R)-4-[(10S,13R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoylamino]butanoic acid is C[C@H](CCC(=O)NCCCC(=O)NCCCC(=O)O)C1CCC2C3C(O)CC4CC(O)CC[C@]4(C)C3CC(O)[C@@]21C.

What is the InChIKey of 4-[4-[[(4R)-4-[(10S,13R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoylamino]butanoic acid?

The InChIKey is JFLIDBLRCWGPLH-OTDWKKNZSA-N. The full InChI is InChI=1S/C32H54N2O7/c1-19(8-11-28(39)34-14-4-6-27(38)33-15-5-7-29(40)41)22-9-10-23-30-24(18-26(37)32(22,23)3)31(2)13-12-21(35)16-20(31)17-25(30)36/h19-26,30,35-37H,4-18H2,1-3H3,(H,33,38)(H,34,39)(H,40,41)/t19-,20?,21?,22?,23?,24?,25?,26?,30?,31+,32-/m1/s1.

What are the key properties of 4-[4-[[(4R)-4-[(10S,13R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoylamino]butanoic acid?

4-[4-[[(4R)-4-[(10S,13R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoylamino]butanoic acid has a molecular weight of 578.79 g/mol, XLogP of 3.24, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(4R)-4-[(10S,13R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]butanoylamino]butanoic acid is sourced from PubChem (CID 118657453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).