[(1R)-4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1-hydroxy-4-methylsulfonylcyclohexyl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-(2-methylpropyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]methyl benzoate

C57H87NO7S — CID 130343981

About [(1R)-4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1-hydroxy-4-methylsulfonylcyclohexyl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-(2-methylpropyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]methyl benzoate

[(1R)-4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1-hydroxy-4-methylsulfonylcyclohexyl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-(2-methylpropyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]methyl benzoate (PubChem CID 130343981) has the molecular formula C57H87NO7S and a molecular weight of 930.39 g/mol. Its IUPAC name is [(1R)-4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1-hydroxy-4-methylsulfonylcyclohexyl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-(2-methylpropyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(1R)-4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1-hydroxy-4-methylsulfonylcyclohexyl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-(2-methylpropyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]methyl benzoate
• PubChem CID: 130343981
• Molecular Formula: C57H87NO7S
• Molecular Weight: 930.39 g/mol
• Exact Mass: 929.62
• IUPAC Name: [(1R)-4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1-hydroxy-4-methylsulfonylcyclohexyl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-(2-methylpropyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]methyl benzoate
• SMILES: CCOC(=O)C[C@]1(COC(=O)c2ccccc2)CC=C(C2=CC[C@]3(C)[C@H]4CC[C@@H]5[C@H]6[C@H](CC(C)C)CC[C@]6(NCCC6(O)CCC(S(C)(=O)=O)CC6)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)CC1
• InChI: InChI=1S/C57H87NO7S/c1-10-64-48(59)37-55(38-65-50(60)41-14-12-11-13-15-41)27-18-40(19-28-55)44-23-25-52(6)46(51(44,4)5)24-26-54(8)47(52)17-16-45-49-42(36-39(2)3)20-31-57(49,33-32-53(45,54)7)58-35-34-56(61)29-21-43(22-30-56)66(9,62)63/h11-15,18,23,39,42-43,45-47,49,58,61H,10,16-17,19-22,24-38H2,1-9H3/t42-,43?,45+,46-,47+,49+,52-,53+,54+,55-,56?,57-/m0/s1
• InChIKey: FNBRLUBFDHBFIA-OKOHCIMMSA-N
• XLogP: 12.01
• TPSA: 119.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.39
LogP ≤ 5	12.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1R)-4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1-hydroxy-4-methylsulfonylcyclohexyl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-(2-methylpropyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]methyl benzoate?

The IUPAC name of [(1R)-4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1-hydroxy-4-methylsulfonylcyclohexyl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-(2-methylpropyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]methyl benzoate (CID 130343981) is [(1R)-4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1-hydroxy-4-methylsulfonylcyclohexyl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-(2-methylpropyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]methyl benzoate.

What is the SMILES notation for [(1R)-4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1-hydroxy-4-methylsulfonylcyclohexyl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-(2-methylpropyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]methyl benzoate?

The canonical SMILES for [(1R)-4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1-hydroxy-4-methylsulfonylcyclohexyl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-(2-methylpropyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]methyl benzoate is CCOC(=O)C[C@]1(COC(=O)c2ccccc2)CC=C(C2=CC[C@]3(C)[C@H]4CC[C@@H]5[C@H]6[C@H](CC(C)C)CC[C@]6(NCCC6(O)CCC(S(C)(=O)=O)CC6)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)CC1.

What is the InChIKey of [(1R)-4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1-hydroxy-4-methylsulfonylcyclohexyl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-(2-methylpropyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]methyl benzoate?

The InChIKey is FNBRLUBFDHBFIA-OKOHCIMMSA-N. The full InChI is InChI=1S/C57H87NO7S/c1-10-64-48(59)37-55(38-65-50(60)41-14-12-11-13-15-41)27-18-40(19-28-55)44-23-25-52(6)46(51(44,4)5)24-26-54(8)47(52)17-16-45-49-42(36-39(2)3)20-31-57(49,33-32-53(45,54)7)58-35-34-56(61)29-21-43(22-30-56)66(9,62)63/h11-15,18,23,39,42-43,45-47,49,58,61H,10,16-17,19-22,24-38H2,1-9H3/t42-,43?,45+,46-,47+,49+,52-,53+,54+,55-,56?,57-/m0/s1.

What are the key properties of [(1R)-4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1-hydroxy-4-methylsulfonylcyclohexyl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-(2-methylpropyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]methyl benzoate?

[(1R)-4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1-hydroxy-4-methylsulfonylcyclohexyl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-(2-methylpropyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]methyl benzoate has a molecular weight of 930.39 g/mol, XLogP of 12.01, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1-hydroxy-4-methylsulfonylcyclohexyl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-(2-methylpropyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(2-ethoxy-2-oxoethyl)cyclohex-3-en-1-yl]methyl benzoate is sourced from PubChem (CID 130343981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).