[(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] 3-phenyl-2-(propanoylamino)propanoate

C44H68N4O4 — CID 174203383

About [(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] 3-phenyl-2-(propanoylamino)propanoate

[(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] 3-phenyl-2-(propanoylamino)propanoate (PubChem CID 174203383) has the molecular formula C44H68N4O4 and a molecular weight of 717.05 g/mol. Its IUPAC name is [(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] 3-phenyl-2-(propanoylamino)propanoate.

Molecular Properties

• Compound Name: [(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] 3-phenyl-2-(propanoylamino)propanoate
• PubChem CID: 174203383
• Molecular Formula: C44H68N4O4
• Molecular Weight: 717.05 g/mol
• Exact Mass: 716.52
• IUPAC Name: [(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] 3-phenyl-2-(propanoylamino)propanoate
• SMILES: CCC(=O)NC(Cc1ccccc1)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/C44H68N4O4/c1-7-40(49)48-38(24-31-14-9-8-10-15-31)41(50)52-33-18-22-43(6)37-19-21-42(5)35(30(4)13-11-12-29(2)3)16-17-36(42)34(37)25-39(44(43,51)26-33)46-23-20-32-27-45-28-47-32/h8-10,14-15,27-30,33-39,46,51H,7,11-13,16-26H2,1-6H3,(H,45,47)(H,48,49)/t30?,33-,34-,35+,36-,37-,38?,39+,42+,43+,44-/m0/s1
• InChIKey: NPLLIXQQTPBAQH-ACVGPAQMSA-N
• XLogP: 7.81
• TPSA: 116.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.05
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(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] 3-phenyl-2-(propanoylamino)propanoate?

The IUPAC name of [(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] 3-phenyl-2-(propanoylamino)propanoate (CID 174203383) is [(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] 3-phenyl-2-(propanoylamino)propanoate.

What is the SMILES notation for [(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] 3-phenyl-2-(propanoylamino)propanoate?

The canonical SMILES for [(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] 3-phenyl-2-(propanoylamino)propanoate is CCC(=O)NC(Cc1ccccc1)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 [(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] 3-phenyl-2-(propanoylamino)propanoate?

The InChIKey is NPLLIXQQTPBAQH-ACVGPAQMSA-N. The full InChI is InChI=1S/C44H68N4O4/c1-7-40(49)48-38(24-31-14-9-8-10-15-31)41(50)52-33-18-22-43(6)37-19-21-42(5)35(30(4)13-11-12-29(2)3)16-17-36(42)34(37)25-39(44(43,51)26-33)46-23-20-32-27-45-28-47-32/h8-10,14-15,27-30,33-39,46,51H,7,11-13,16-26H2,1-6H3,(H,45,47)(H,48,49)/t30?,33-,34-,35+,36-,37-,38?,39+,42+,43+,44-/m0/s1.

What are the key properties of [(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] 3-phenyl-2-(propanoylamino)propanoate?

[(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] 3-phenyl-2-(propanoylamino)propanoate has a molecular weight of 717.05 g/mol, XLogP of 7.81, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(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] 3-phenyl-2-(propanoylamino)propanoate is sourced from PubChem (CID 174203383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).