4-[(1S,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1S,4S)-4-methyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]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 131968086

About 4-[(1S,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1S,4S)-4-methyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]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,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1S,4S)-4-methyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]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 131968086) has the molecular formula C45H69N3O4S and a molecular weight of 748.13 g/mol. Its IUPAC name is 4-[(1S,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1S,4S)-4-methyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]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,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1S,4S)-4-methyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]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: 131968086
• Molecular Formula: C45H69N3O4S
• Molecular Weight: 748.13 g/mol
• Exact Mass: 747.50
• IUPAC Name: 4-[(1S,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1S,4S)-4-methyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]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)C1CC[C@]2(NCCN3C[C@]4(C)C[C@H]3CN4S(C)(=O)=O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C45H69N3O4S/c1-29(2)33-16-21-45(46-24-25-47-28-41(5)26-32(47)27-48(41)53(9,51)52)23-22-43(7)35(38(33)45)14-15-37-42(6)19-17-34(30-10-12-31(13-11-30)39(49)50)40(3,4)36(42)18-20-44(37,43)8/h10-13,17,29,32-33,35-38,46H,14-16,18-28H2,1-9H3,(H,49,50)/t32-,33?,35+,36?,37?,38?,41-,42-,43+,44+,45-/m0/s1
• InChIKey: ZXSLLKAQAHHYPL-VASHGKTPSA-N
• XLogP: 8.57
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.13
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1S,4S)-4-methyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]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,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1S,4S)-4-methyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]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 131968086) is 4-[(1S,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1S,4S)-4-methyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]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,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1S,4S)-4-methyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]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,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1S,4S)-4-methyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]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)C1CC[C@]2(NCCN3C[C@]4(C)C[C@H]3CN4S(C)(=O)=O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of 4-[(1S,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1S,4S)-4-methyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]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 ZXSLLKAQAHHYPL-VASHGKTPSA-N. The full InChI is InChI=1S/C45H69N3O4S/c1-29(2)33-16-21-45(46-24-25-47-28-41(5)26-32(47)27-48(41)53(9,51)52)23-22-43(7)35(38(33)45)14-15-37-42(6)19-17-34(30-10-12-31(13-11-30)39(49)50)40(3,4)36(42)18-20-44(37,43)8/h10-13,17,29,32-33,35-38,46H,14-16,18-28H2,1-9H3,(H,49,50)/t32-,33?,35+,36?,37?,38?,41-,42-,43+,44+,45-/m0/s1.

What are the key properties of 4-[(1S,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1S,4S)-4-methyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]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,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1S,4S)-4-methyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]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 8.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,3aS,5aR,5bR,11aS,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1S,4S)-4-methyl-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]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 131968086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).