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

C33H56N2O6 — CID 174210129

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

3-hydroxy-2-[[2-[4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-methylbutanoyl]amino]butanoic acid (PubChem CID 174210129) has the molecular formula C33H56N2O6 and a molecular weight of 576.82 g/mol. Its IUPAC name is 3-hydroxy-2-[[2-[4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-methylbutanoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 3-hydroxy-2-[[2-[4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-methylbutanoyl]amino]butanoic acid
• PubChem CID: 174210129
• Molecular Formula: C33H56N2O6
• Molecular Weight: 576.82 g/mol
• Exact Mass: 576.41
• IUPAC Name: 3-hydroxy-2-[[2-[4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-methylbutanoyl]amino]butanoic acid
• SMILES: CC(C)C(NC(=O)CCC(C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)NC(C(=O)O)C(C)O
• InChI: InChI=1S/C33H56N2O6/c1-18(2)28(30(39)35-29(20(4)36)31(40)41)34-27(38)12-7-19(3)24-10-11-25-23-9-8-21-17-22(37)13-15-32(21,5)26(23)14-16-33(24,25)6/h18-26,28-29,36-37H,7-17H2,1-6H3,(H,34,38)(H,35,39)(H,40,41)/t19?,20?,21-,22-,23+,24-,25+,26+,28?,29?,32+,33-/m1/s1
• InChIKey: ODEOKGAMPVVIAY-RJACHFRDSA-N
• XLogP: 4.51
• TPSA: 135.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.82
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-hydroxy-2-[[2-[4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-methylbutanoyl]amino]butanoic acid (CID 174210129) is 3-hydroxy-2-[[2-[4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-methylbutanoyl]amino]butanoic acid.

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

The canonical SMILES for 3-hydroxy-2-[[2-[4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-methylbutanoyl]amino]butanoic acid is CC(C)C(NC(=O)CCC(C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)NC(C(=O)O)C(C)O.

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

The InChIKey is ODEOKGAMPVVIAY-RJACHFRDSA-N. The full InChI is InChI=1S/C33H56N2O6/c1-18(2)28(30(39)35-29(20(4)36)31(40)41)34-27(38)12-7-19(3)24-10-11-25-23-9-8-21-17-22(37)13-15-32(21,5)26(23)14-16-33(24,25)6/h18-26,28-29,36-37H,7-17H2,1-6H3,(H,34,38)(H,35,39)(H,40,41)/t19?,20?,21-,22-,23+,24-,25+,26+,28?,29?,32+,33-/m1/s1.

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

3-hydroxy-2-[[2-[4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-methylbutanoyl]amino]butanoic acid has a molecular weight of 576.82 g/mol, XLogP of 4.51, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-2-[[2-[4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]-3-methylbutanoyl]amino]butanoic acid is sourced from PubChem (CID 174210129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).