(1S)-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-methylprop-2-enyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(3-cyano-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid

C53H77N3O6S — CID 130344520

About (1S)-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-methylprop-2-enyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(3-cyano-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid

(1S)-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-methylprop-2-enyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(3-cyano-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 130344520) has the molecular formula C53H77N3O6S and a molecular weight of 884.28 g/mol. Its IUPAC name is (1S)-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-methylprop-2-enyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(3-cyano-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: (1S)-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-methylprop-2-enyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(3-cyano-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 130344520
• Molecular Formula: C53H77N3O6S
• Molecular Weight: 884.28 g/mol
• Exact Mass: 883.55
• IUPAC Name: (1S)-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-methylprop-2-enyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(3-cyano-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid
• SMILES: C=C(C)C[C@@H]1CC[C@]2(NCCC3(O)CCC(S(C)(=O)=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@@](COc7ncccc7C#N)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C53H77N3O6S/c1-35(2)32-37-15-26-53(56-31-29-52(59)24-16-39(17-25-52)63(8,60)61)28-27-49(6)41(44(37)53)11-12-43-48(5)20-18-40(47(3,4)42(48)19-21-50(43,49)7)36-13-22-51(23-14-36,46(57)58)34-62-45-38(33-54)10-9-30-55-45/h9-10,13,18,30,37,39,41-44,56,59H,1,11-12,14-17,19-29,31-32,34H2,2-8H3,(H,57,58)/t37-,39?,41+,42-,43+,44+,48-,49+,50+,51+,52?,53-/m0/s1
• InChIKey: KWNXSOWKZBTPFG-VFKIQRHASA-N
• XLogP: 10.55
• TPSA: 149.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.28
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-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-methylprop-2-enyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(3-cyano-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of (1S)-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-methylprop-2-enyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(3-cyano-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid (CID 130344520) is (1S)-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-methylprop-2-enyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(3-cyano-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for (1S)-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-methylprop-2-enyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(3-cyano-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for (1S)-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-methylprop-2-enyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(3-cyano-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid is C=C(C)C[C@@H]1CC[C@]2(NCCC3(O)CCC(S(C)(=O)=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(C6=CC[C@@](COc7ncccc7C#N)(C(=O)O)CC6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of (1S)-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-methylprop-2-enyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(3-cyano-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid?

The InChIKey is KWNXSOWKZBTPFG-VFKIQRHASA-N. The full InChI is InChI=1S/C53H77N3O6S/c1-35(2)32-37-15-26-53(56-31-29-52(59)24-16-39(17-25-52)63(8,60)61)28-27-49(6)41(44(37)53)11-12-43-48(5)20-18-40(47(3,4)42(48)19-21-50(43,49)7)36-13-22-51(23-14-36,46(57)58)34-62-45-38(33-54)10-9-30-55-45/h9-10,13,18,30,37,39,41-44,56,59H,1,11-12,14-17,19-29,31-32,34H2,2-8H3,(H,57,58)/t37-,39?,41+,42-,43+,44+,48-,49+,50+,51+,52?,53-/m0/s1.

What are the key properties of (1S)-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-methylprop-2-enyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(3-cyano-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid?

(1S)-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-methylprop-2-enyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(3-cyano-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 884.28 g/mol, XLogP of 10.55, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-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-methylprop-2-enyl)-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-[(3-cyano-2-pyridinyl)oxymethyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 130344520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).