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

C37H64N4O3 — CID 170167020

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

ethyl N-ethyl-N-[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-hydroxy-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]carbamate (PubChem CID 170167020) has the molecular formula C37H64N4O3 and a molecular weight of 612.94 g/mol. Its IUPAC name is ethyl N-ethyl-N-[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-hydroxy-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-ethyl-N-[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-hydroxy-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]carbamate
• PubChem CID: 170167020
• Molecular Formula: C37H64N4O3
• Molecular Weight: 612.94 g/mol
• Exact Mass: 612.50
• IUPAC Name: ethyl N-ethyl-N-[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-hydroxy-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]carbamate
• SMILES: CCOC(=O)N(CC)[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]4[C@@H]3C[C@@H](NCCc3cnc[nH]3)[C@@]2(O)C1
• InChI: InChI=1S/C37H64N4O3/c1-8-41(34(42)44-9-2)28-15-19-36(7)32-16-18-35(6)30(26(5)12-10-11-25(3)4)13-14-31(35)29(32)21-33(37(36,43)22-28)39-20-17-27-23-38-24-40-27/h23-26,28-33,39,43H,8-22H2,1-7H3,(H,38,40)/t26-,28+,29+,30-,31+,32+,33-,35-,36-,37+/m1/s1
• InChIKey: PWYATJMRBBDMTR-RSUWTABPSA-N
• XLogP: 7.60
• TPSA: 90.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.94
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl N-ethyl-N-[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-hydroxy-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]carbamate (CID 170167020) is ethyl N-ethyl-N-[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-hydroxy-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]carbamate.

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

The canonical SMILES for ethyl N-ethyl-N-[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-hydroxy-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]carbamate is CCOC(=O)N(CC)[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](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 ethyl N-ethyl-N-[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-hydroxy-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]carbamate?

The InChIKey is PWYATJMRBBDMTR-RSUWTABPSA-N. The full InChI is InChI=1S/C37H64N4O3/c1-8-41(34(42)44-9-2)28-15-19-36(7)32-16-18-35(6)30(26(5)12-10-11-25(3)4)13-14-31(35)29(32)21-33(37(36,43)22-28)39-20-17-27-23-38-24-40-27/h23-26,28-33,39,43H,8-22H2,1-7H3,(H,38,40)/t26-,28+,29+,30-,31+,32+,33-,35-,36-,37+/m1/s1.

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

ethyl N-ethyl-N-[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-hydroxy-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]carbamate has a molecular weight of 612.94 g/mol, XLogP of 7.60, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-ethyl-N-[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-5-hydroxy-6-[2-(1H-imidazol-5-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]carbamate is sourced from PubChem (CID 170167020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).