[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-(3-ethoxybut-3-enylcarbamoyl)piperazine-1-carboxylate

C36H53N3O7 — CID 66548518

About [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-(3-ethoxybut-3-enylcarbamoyl)piperazine-1-carboxylate

[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-(3-ethoxybut-3-enylcarbamoyl)piperazine-1-carboxylate (PubChem CID 66548518) has the molecular formula C36H53N3O7 and a molecular weight of 639.83 g/mol. Its IUPAC name is [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-(3-ethoxybut-3-enylcarbamoyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-(3-ethoxybut-3-enylcarbamoyl)piperazine-1-carboxylate
• PubChem CID: 66548518
• Molecular Formula: C36H53N3O7
• Molecular Weight: 639.83 g/mol
• Exact Mass: 639.39
• IUPAC Name: [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-(3-ethoxybut-3-enylcarbamoyl)piperazine-1-carboxylate
• SMILES: C=C(CCNC(=O)N1CCN(C(=O)O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](c5ccc(=O)oc5)CC[C@]43O)C2)CC1)OCC
• InChI: InChI=1S/C36H53N3O7/c1-5-44-24(2)13-17-37-32(41)38-18-20-39(21-19-38)33(42)46-27-10-14-34(3)26(22-27)7-8-30-29(34)11-15-35(4)28(12-16-36(30,35)43)25-6-9-31(40)45-23-25/h6,9,23,26-30,43H,2,5,7-8,10-22H2,1,3-4H3,(H,37,41)/t26-,27+,28-,29+,30-,34+,35-,36+/m1/s1
• InChIKey: UGYWAYVSMJAJHC-PJGSYNPGSA-N
• XLogP: 5.65
• TPSA: 121.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.83
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-(3-ethoxybut-3-enylcarbamoyl)piperazine-1-carboxylate?

The IUPAC name of [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-(3-ethoxybut-3-enylcarbamoyl)piperazine-1-carboxylate (CID 66548518) is [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-(3-ethoxybut-3-enylcarbamoyl)piperazine-1-carboxylate.

What is the SMILES notation for [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-(3-ethoxybut-3-enylcarbamoyl)piperazine-1-carboxylate?

The canonical SMILES for [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-(3-ethoxybut-3-enylcarbamoyl)piperazine-1-carboxylate is C=C(CCNC(=O)N1CCN(C(=O)O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](c5ccc(=O)oc5)CC[C@]43O)C2)CC1)OCC.

What is the InChIKey of [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-(3-ethoxybut-3-enylcarbamoyl)piperazine-1-carboxylate?

The InChIKey is UGYWAYVSMJAJHC-PJGSYNPGSA-N. The full InChI is InChI=1S/C36H53N3O7/c1-5-44-24(2)13-17-37-32(41)38-18-20-39(21-19-38)33(42)46-27-10-14-34(3)26(22-27)7-8-30-29(34)11-15-35(4)28(12-16-36(30,35)43)25-6-9-31(40)45-23-25/h6,9,23,26-30,43H,2,5,7-8,10-22H2,1,3-4H3,(H,37,41)/t26-,27+,28-,29+,30-,34+,35-,36+/m1/s1.

What are the key properties of [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-(3-ethoxybut-3-enylcarbamoyl)piperazine-1-carboxylate?

[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-(3-ethoxybut-3-enylcarbamoyl)piperazine-1-carboxylate has a molecular weight of 639.83 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-(3-ethoxybut-3-enylcarbamoyl)piperazine-1-carboxylate is sourced from PubChem (CID 66548518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).