4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-2-fluorobenzoic acid

C44H65FN2O5S — CID 67953653

About 4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-2-fluorobenzoic acid

4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-2-fluorobenzoic acid (PubChem CID 67953653) has the molecular formula C44H65FN2O5S and a molecular weight of 753.08 g/mol. Its IUPAC name is 4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-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-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-2-fluorobenzoic acid
• PubChem CID: 67953653
• Molecular Formula: C44H65FN2O5S
• Molecular Weight: 753.08 g/mol
• Exact Mass: 752.46
• IUPAC Name: 4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-2-fluorobenzoic acid
• SMILES: CC(C)[C@@H]1CC[C@]2(C(=O)NCCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)c(F)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C44H65FN2O5S/c1-28(2)30-13-18-44(39(50)46-21-8-22-47-23-25-53(51,52)26-24-47)20-19-42(6)33(37(30)44)11-12-36-41(5)16-14-32(29-9-10-31(38(48)49)34(45)27-29)40(3,4)35(41)15-17-43(36,42)7/h9-10,14,27-28,30,33,35-37H,8,11-13,15-26H2,1-7H3,(H,46,50)(H,48,49)/t30-,33+,35-,36+,37+,41-,42+,43+,44-/m0/s1
• InChIKey: XAZNBOQOICZKNZ-ZZMZKTQXSA-N
• XLogP: 8.49
• TPSA: 103.78 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	753.08
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	2
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)-3a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-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-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-2-fluorobenzoic acid (CID 67953653) is 4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-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-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-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-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-2-fluorobenzoic acid is CC(C)[C@@H]1CC[C@]2(C(=O)NCCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)c(F)c6)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)-3a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-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 XAZNBOQOICZKNZ-ZZMZKTQXSA-N. The full InChI is InChI=1S/C44H65FN2O5S/c1-28(2)30-13-18-44(39(50)46-21-8-22-47-23-25-53(51,52)26-24-47)20-19-42(6)33(37(30)44)11-12-36-41(5)16-14-32(29-9-10-31(38(48)49)34(45)27-29)40(3,4)35(41)15-17-43(36,42)7/h9-10,14,27-28,30,33,35-37H,8,11-13,15-26H2,1-7H3,(H,46,50)(H,48,49)/t30-,33+,35-,36+,37+,41-,42+,43+,44-/m0/s1.

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

4-[(1S,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-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 753.08 g/mol, XLogP of 8.49, 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,7aR,11aS,11bR,13aR,13bR)-3a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-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 67953653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).