4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-ethenyl-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]-2-fluorobenzoic acid

C41H59FN2O4S — CID 123382580

About 4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-ethenyl-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]-2-fluorobenzoic acid

4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-ethenyl-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]-2-fluorobenzoic acid (PubChem CID 123382580) has the molecular formula C41H59FN2O4S and a molecular weight of 695.00 g/mol. Its IUPAC name is 4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-ethenyl-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]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-ethenyl-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]-2-fluorobenzoic acid
• PubChem CID: 123382580
• Molecular Formula: C41H59FN2O4S
• Molecular Weight: 695.00 g/mol
• Exact Mass: 694.42
• IUPAC Name: 4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-ethenyl-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]-2-fluorobenzoic acid
• SMILES: C=CC1CCC2(NCCN3CCS(=O)(=O)CC3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)c(F)c6)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C41H59FN2O4S/c1-7-27-12-17-41(43-20-21-44-22-24-49(47,48)25-23-44)19-18-39(5)31(35(27)41)10-11-34-38(4)15-13-30(28-8-9-29(36(45)46)32(42)26-28)37(2,3)33(38)14-16-40(34,39)6/h7-9,13,26-27,31,33-35,43H,1,10-12,14-25H2,2-6H3,(H,45,46)
• InChIKey: USZHURIERBYTDG-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.00
LogP ≤ 5	7.86
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-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-ethenyl-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]-2-fluorobenzoic acid?

The IUPAC name of 4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-ethenyl-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]-2-fluorobenzoic acid (CID 123382580) is 4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-ethenyl-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]-2-fluorobenzoic acid.

What is the SMILES notation for 4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-ethenyl-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]-2-fluorobenzoic acid?

The canonical SMILES for 4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-ethenyl-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]-2-fluorobenzoic acid is C=CC1CCC2(NCCN3CCS(=O)(=O)CC3)CCC3(C)C(CCC4C5(C)CC=C(c6ccc(C(=O)O)c(F)c6)C(C)(C)C5CCC43C)C12.

What is the InChIKey of 4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-ethenyl-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]-2-fluorobenzoic acid?

The InChIKey is USZHURIERBYTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H59FN2O4S/c1-7-27-12-17-41(43-20-21-44-22-24-49(47,48)25-23-44)19-18-39(5)31(35(27)41)10-11-34-38(4)15-13-30(28-8-9-29(36(45)46)32(42)26-28)37(2,3)33(38)14-16-40(34,39)6/h7-9,13,26-27,31,33-35,43H,1,10-12,14-25H2,2-6H3,(H,45,46).

What are the key properties of 4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-ethenyl-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]-2-fluorobenzoic acid?

4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-ethenyl-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]-2-fluorobenzoic acid has a molecular weight of 695.00 g/mol, XLogP of 7.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-1-ethenyl-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]-2-fluorobenzoic acid is sourced from PubChem (CID 123382580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).