4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[(2S,5R)-3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]ethylamino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

C45H69N3O4S — CID 90065503

About 4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[(2S,5R)-3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]ethylamino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[(2S,5R)-3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]ethylamino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (PubChem CID 90065503) has the molecular formula C45H69N3O4S and a molecular weight of 748.13 g/mol. Its IUPAC name is 4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[(2S,5R)-3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]ethylamino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[(2S,5R)-3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]ethylamino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• PubChem CID: 90065503
• Molecular Formula: C45H69N3O4S
• Molecular Weight: 748.13 g/mol
• Exact Mass: 747.50
• IUPAC Name: 4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[(2S,5R)-3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]ethylamino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• SMILES: CC(C)[C@@H]1CC[C@]2(NCCNC[C@@H]3C4C[C@H]4CN3S(C)(=O)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C45H69N3O4S/c1-28(2)32-15-20-45(47-24-23-46-26-36-33-25-31(33)27-48(36)53(8,51)52)22-21-43(6)35(39(32)45)13-14-38-42(5)18-16-34(29-9-11-30(12-10-29)40(49)50)41(3,4)37(42)17-19-44(38,43)7/h9-12,16,28,31-33,35-39,46-47H,13-15,17-27H2,1-8H3,(H,49,50)/t31-,32-,33?,35+,36+,37-,38+,39+,42-,43+,44+,45-/m0/s1
• InChIKey: UBWVXCJOUNTENC-VEYGPVQUSA-N
• XLogP: 8.33
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.13
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[(2S,5R)-3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]ethylamino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The IUPAC name of 4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[(2S,5R)-3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]ethylamino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (CID 90065503) is 4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[(2S,5R)-3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]ethylamino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid.

What is the SMILES notation for 4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[(2S,5R)-3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]ethylamino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The canonical SMILES for 4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[(2S,5R)-3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]ethylamino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is CC(C)[C@@H]1CC[C@]2(NCCNC[C@@H]3C4C[C@H]4CN3S(C)(=O)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[(2S,5R)-3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]ethylamino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The InChIKey is UBWVXCJOUNTENC-VEYGPVQUSA-N. The full InChI is InChI=1S/C45H69N3O4S/c1-28(2)32-15-20-45(47-24-23-46-26-36-33-25-31(33)27-48(36)53(8,51)52)22-21-43(6)35(39(32)45)13-14-38-42(5)18-16-34(29-9-11-30(12-10-29)40(49)50)41(3,4)37(42)17-19-44(38,43)7/h9-12,16,28,31-33,35-39,46-47H,13-15,17-27H2,1-8H3,(H,49,50)/t31-,32-,33?,35+,36+,37-,38+,39+,42-,43+,44+,45-/m0/s1.

What are the key properties of 4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[(2S,5R)-3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]ethylamino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[(2S,5R)-3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]ethylamino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid has a molecular weight of 748.13 g/mol, XLogP of 8.33, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[[(2S,5R)-3-methylsulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]methylamino]ethylamino]-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is sourced from PubChem (CID 90065503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).