4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-ethanimidoyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

C41H61N3O4S — CID 90338181

About 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-ethanimidoyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid

4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-ethanimidoyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (PubChem CID 90338181) has the molecular formula C41H61N3O4S and a molecular weight of 692.02 g/mol. Its IUPAC name is 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-ethanimidoyl-5a,5b,8,8,11a-pentamethyl-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-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-ethanimidoyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• PubChem CID: 90338181
• Molecular Formula: C41H61N3O4S
• Molecular Weight: 692.02 g/mol
• Exact Mass: 691.44
• IUPAC Name: 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-ethanimidoyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
• SMILES: [H]/N=C(\C)[C@@H]1CC[C@]2(NCCN3CCS(=O)(=O)CC3)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/C41H61N3O4S/c1-27(42)30-13-18-41(43-21-22-44-23-25-49(47,48)26-24-44)20-19-39(5)32(35(30)41)11-12-34-38(4)16-14-31(28-7-9-29(10-8-28)36(45)46)37(2,3)33(38)15-17-40(34,39)6/h7-10,14,30,32-35,42-43H,11-13,15-26H2,1-6H3,(H,45,46)/b42-27+/t30-,32+,33-,34+,35+,38-,39+,40+,41-/m0/s1
• InChIKey: DMEPVZZCWWXPPI-GBWZXKHQSA-N
• XLogP: 7.57
• TPSA: 110.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.02
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-ethanimidoyl-5a,5b,8,8,11a-pentamethyl-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-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-ethanimidoyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid (CID 90338181) is 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-ethanimidoyl-5a,5b,8,8,11a-pentamethyl-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-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-ethanimidoyl-5a,5b,8,8,11a-pentamethyl-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-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-ethanimidoyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid is [H]/N=C(\C)[C@@H]1CC[C@]2(NCCN3CCS(=O)(=O)CC3)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-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-ethanimidoyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

The InChIKey is DMEPVZZCWWXPPI-GBWZXKHQSA-N. The full InChI is InChI=1S/C41H61N3O4S/c1-27(42)30-13-18-41(43-21-22-44-23-25-49(47,48)26-24-44)20-19-39(5)32(35(30)41)11-12-34-38(4)16-14-31(28-7-9-29(10-8-28)36(45)46)37(2,3)33(38)15-17-40(34,39)6/h7-10,14,30,32-35,42-43H,11-13,15-26H2,1-6H3,(H,45,46)/b42-27+/t30-,32+,33-,34+,35+,38-,39+,40+,41-/m0/s1.

What are the key properties of 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-ethanimidoyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid?

4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-ethanimidoyl-5a,5b,8,8,11a-pentamethyl-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 692.02 g/mol, XLogP of 7.57, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-ethanimidoyl-5a,5b,8,8,11a-pentamethyl-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 90338181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).