4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethylamino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-2-methylbenzoic acid

C45H67N3O4S — CID 130473257

About 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethylamino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-2-methylbenzoic acid

4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethylamino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-2-methylbenzoic acid (PubChem CID 130473257) has the molecular formula C45H67N3O4S and a molecular weight of 746.11 g/mol. Its IUPAC name is 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethylamino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethylamino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-2-methylbenzoic acid
• PubChem CID: 130473257
• Molecular Formula: C45H67N3O4S
• Molecular Weight: 746.11 g/mol
• Exact Mass: 745.49
• IUPAC Name: 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethylamino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-2-methylbenzoic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(NCCN3C[C@@H]4C[C@H]3CN4S(C)(=O)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)c(C)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C45H67N3O4S/c1-28(2)33-14-19-45(46-22-23-47-26-32-25-31(47)27-48(32)53(9,51)52)21-20-43(7)36(39(33)45)12-13-38-42(6)17-15-35(30-10-11-34(40(49)50)29(3)24-30)41(4,5)37(42)16-18-44(38,43)8/h10-11,15,24,31-33,36-39,46H,1,12-14,16-23,25-27H2,2-9H3,(H,49,50)/t31-,32-,33-,36+,37-,38+,39+,42-,43+,44+,45-/m0/s1
• InChIKey: ZJCIZGQOTWNFHS-GYOXDPGDSA-N
• XLogP: 8.40
• 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	746.11
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethylamino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-2-methylbenzoic acid?

The IUPAC name of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethylamino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-2-methylbenzoic acid (CID 130473257) is 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethylamino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-2-methylbenzoic acid.

What is the SMILES notation for 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethylamino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-2-methylbenzoic acid?

The canonical SMILES for 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethylamino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-2-methylbenzoic acid is C=C(C)[C@@H]1CC[C@]2(NCCN3C[C@@H]4C[C@H]3CN4S(C)(=O)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)c(C)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethylamino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-2-methylbenzoic acid?

The InChIKey is ZJCIZGQOTWNFHS-GYOXDPGDSA-N. The full InChI is InChI=1S/C45H67N3O4S/c1-28(2)33-14-19-45(46-22-23-47-26-32-25-31(47)27-48(32)53(9,51)52)21-20-43(7)36(39(33)45)12-13-38-42(6)17-15-35(30-10-11-34(40(49)50)29(3)24-30)41(4,5)37(42)16-18-44(38,43)8/h10-11,15,24,31-33,36-39,46H,1,12-14,16-23,25-27H2,2-9H3,(H,49,50)/t31-,32-,33-,36+,37-,38+,39+,42-,43+,44+,45-/m0/s1.

What are the key properties of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethylamino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-2-methylbenzoic acid?

4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethylamino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-2-methylbenzoic acid has a molecular weight of 746.11 g/mol, XLogP of 8.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[2-[(1S,4S)-5-methylsulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethylamino]-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-2-methylbenzoic acid is sourced from PubChem (CID 130473257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).