2-[[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-hydroxy-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-propanoylamino]-3-(4-hydroxyphenyl)propanoic acid

C44H68N4O5 — CID 170168136

About 2-[[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-hydroxy-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-propanoylamino]-3-(4-hydroxyphenyl)propanoic acid

2-[[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-hydroxy-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-propanoylamino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 170168136) has the molecular formula C44H68N4O5 and a molecular weight of 733.05 g/mol. Its IUPAC name is 2-[[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-hydroxy-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-propanoylamino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-hydroxy-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 170168136
• Molecular Formula: C44H68N4O5
• Molecular Weight: 733.05 g/mol
• Exact Mass: 732.52
• IUPAC Name: 2-[[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-hydroxy-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CCC(=O)N(C(Cc1ccc(O)cc1)C(=O)O)[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(C)CCCC(C)C)CC[C@H]4[C@@H]3C[C@@H](NCCc3cnc[nH]3)[C@@]2(O)C1
• InChI: InChI=1S/C44H68N4O5/c1-7-40(50)48(38(41(51)52)23-30-11-13-33(49)14-12-30)32-17-21-43(6)37-18-20-42(5)35(29(4)10-8-9-28(2)3)15-16-36(42)34(37)24-39(44(43,53)25-32)46-22-19-31-26-45-27-47-31/h11-14,26-29,32,34-39,46,49,53H,7-10,15-25H2,1-6H3,(H,45,47)(H,51,52)/t29?,32-,34-,35+,36-,37-,38?,39+,42+,43+,44-/m0/s1
• InChIKey: PGFIMVCUXVXCSZ-KUUKMAKBSA-N
• XLogP: 7.77
• TPSA: 138.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.05
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-hydroxy-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-propanoylamino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of 2-[[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-hydroxy-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-propanoylamino]-3-(4-hydroxyphenyl)propanoic acid (CID 170168136) is 2-[[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-hydroxy-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-propanoylamino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for 2-[[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-hydroxy-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-propanoylamino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for 2-[[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-hydroxy-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-propanoylamino]-3-(4-hydroxyphenyl)propanoic acid is CCC(=O)N(C(Cc1ccc(O)cc1)C(=O)O)[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(C)CCCC(C)C)CC[C@H]4[C@@H]3C[C@@H](NCCc3cnc[nH]3)[C@@]2(O)C1.

What is the InChIKey of 2-[[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-hydroxy-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-propanoylamino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is PGFIMVCUXVXCSZ-KUUKMAKBSA-N. The full InChI is InChI=1S/C44H68N4O5/c1-7-40(50)48(38(41(51)52)23-30-11-13-33(49)14-12-30)32-17-21-43(6)37-18-20-42(5)35(29(4)10-8-9-28(2)3)15-16-36(42)34(37)24-39(44(43,53)25-32)46-22-19-31-26-45-27-47-31/h11-14,26-29,32,34-39,46,49,53H,7-10,15-25H2,1-6H3,(H,45,47)(H,51,52)/t29?,32-,34-,35+,36-,37-,38?,39+,42+,43+,44-/m0/s1.

What are the key properties of 2-[[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-hydroxy-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-propanoylamino]-3-(4-hydroxyphenyl)propanoic acid?

2-[[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-hydroxy-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-propanoylamino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 733.05 g/mol, XLogP of 7.77, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-hydroxy-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-propanoylamino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 170168136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).