4-[(1S,3aS,5aR,5bR,11R,11aS,13aR)-3a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-11-fluoro-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]benzoic acid

C44H65FN2O5S — CID 144981194

About 4-[(1S,3aS,5aR,5bR,11R,11aS,13aR)-3a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-11-fluoro-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]benzoic acid

4-[(1S,3aS,5aR,5bR,11R,11aS,13aR)-3a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-11-fluoro-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]benzoic acid (PubChem CID 144981194) has the molecular formula C44H65FN2O5S and a molecular weight of 753.08 g/mol. Its IUPAC name is 4-[(1S,3aS,5aR,5bR,11R,11aS,13aR)-3a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-11-fluoro-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]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S,3aS,5aR,5bR,11R,11aS,13aR)-3a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-11-fluoro-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]benzoic acid
• PubChem CID: 144981194
• Molecular Formula: C44H65FN2O5S
• Molecular Weight: 753.08 g/mol
• Exact Mass: 752.46
• IUPAC Name: 4-[(1S,3aS,5aR,5bR,11R,11aS,13aR)-3a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-11-fluoro-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]benzoic acid
• SMILES: CC(C)C1CC[C@]2(C(=O)NCCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)C(c3ccc(C(=O)O)cc3)=C[C@H]5F)C12
• InChI: InChI=1S/C44H65FN2O5S/c1-28(2)31-15-18-44(39(50)46-21-8-22-47-23-25-53(51,52)26-24-47)20-19-41(5)32(37(31)44)13-14-35-42(41,6)17-16-34-40(3,4)33(27-36(45)43(34,35)7)29-9-11-30(12-10-29)38(48)49/h9-12,27-28,31-32,34-37H,8,13-26H2,1-7H3,(H,46,50)(H,48,49)/t31?,32-,34?,35?,36-,37?,41-,42-,43+,44+/m1/s1
• InChIKey: NRMPDIREDBXKLT-TWOOFTEKSA-N
• XLogP: 8.30
• 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	8.30
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,11R,11aS,13aR)-3a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-11-fluoro-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]benzoic acid?

The IUPAC name of 4-[(1S,3aS,5aR,5bR,11R,11aS,13aR)-3a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-11-fluoro-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]benzoic acid (CID 144981194) is 4-[(1S,3aS,5aR,5bR,11R,11aS,13aR)-3a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-11-fluoro-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]benzoic acid.

What is the SMILES notation for 4-[(1S,3aS,5aR,5bR,11R,11aS,13aR)-3a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-11-fluoro-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]benzoic acid?

The canonical SMILES for 4-[(1S,3aS,5aR,5bR,11R,11aS,13aR)-3a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-11-fluoro-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]benzoic acid is CC(C)C1CC[C@]2(C(=O)NCCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)C(c3ccc(C(=O)O)cc3)=C[C@H]5F)C12.

What is the InChIKey of 4-[(1S,3aS,5aR,5bR,11R,11aS,13aR)-3a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-11-fluoro-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]benzoic acid?

The InChIKey is NRMPDIREDBXKLT-TWOOFTEKSA-N. The full InChI is InChI=1S/C44H65FN2O5S/c1-28(2)31-15-18-44(39(50)46-21-8-22-47-23-25-53(51,52)26-24-47)20-19-41(5)32(37(31)44)13-14-35-42(41,6)17-16-34-40(3,4)33(27-36(45)43(34,35)7)29-9-11-30(12-10-29)38(48)49/h9-12,27-28,31-32,34-37H,8,13-26H2,1-7H3,(H,46,50)(H,48,49)/t31?,32-,34?,35?,36-,37?,41-,42-,43+,44+/m1/s1.

What are the key properties of 4-[(1S,3aS,5aR,5bR,11R,11aS,13aR)-3a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-11-fluoro-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]benzoic acid?

4-[(1S,3aS,5aR,5bR,11R,11aS,13aR)-3a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-11-fluoro-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]benzoic acid has a molecular weight of 753.08 g/mol, XLogP of 8.30, 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,11R,11aS,13aR)-3a-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylcarbamoyl]-11-fluoro-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]benzoic acid is sourced from PubChem (CID 144981194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).