4-[3a-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-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]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid

C44H69FN2O4S — CID 123262654

About 4-[3a-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-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]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid

4-[3a-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-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]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 123262654) has the molecular formula C44H69FN2O4S and a molecular weight of 741.11 g/mol. Its IUPAC name is 4-[3a-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-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]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3a-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-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]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 123262654
• Molecular Formula: C44H69FN2O4S
• Molecular Weight: 741.11 g/mol
• Exact Mass: 740.50
• IUPAC Name: 4-[3a-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-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]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid
• SMILES: C=CC1CCC2(CNCCCN3CCS(=O)(=O)CC3)CCC3(C)C(CCC4C5(C)CC=C(C6=CCC(CF)(C(=O)O)CC6)C(C)(C)C5CCC43C)C12
• InChI: InChI=1S/C44H69FN2O4S/c1-7-31-11-20-44(30-46-23-8-24-47-25-27-52(50,51)28-26-47)22-21-41(5)34(37(31)44)9-10-36-40(4)16-14-33(39(2,3)35(40)15-17-42(36,41)6)32-12-18-43(29-45,19-13-32)38(48)49/h7,12,14,31,34-37,46H,1,8-11,13,15-30H2,2-6H3,(H,48,49)
• InChIKey: GPYLRERUWGAYFQ-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.11
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3a-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-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]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of 4-[3a-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-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]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid (CID 123262654) is 4-[3a-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-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]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for 4-[3a-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-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]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for 4-[3a-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-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]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid is C=CC1CCC2(CNCCCN3CCS(=O)(=O)CC3)CCC3(C)C(CCC4C5(C)CC=C(C6=CCC(CF)(C(=O)O)CC6)C(C)(C)C5CCC43C)C12.

What is the InChIKey of 4-[3a-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-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]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid?

The InChIKey is GPYLRERUWGAYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H69FN2O4S/c1-7-31-11-20-44(30-46-23-8-24-47-25-27-52(50,51)28-26-47)22-21-41(5)34(37(31)44)9-10-36-40(4)16-14-33(39(2,3)35(40)15-17-42(36,41)6)32-12-18-43(29-45,19-13-32)38(48)49/h7,12,14,31,34-37,46H,1,8-11,13,15-30H2,2-6H3,(H,48,49).

What are the key properties of 4-[3a-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-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]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid?

4-[3a-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-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]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 741.11 g/mol, XLogP of 8.65, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3a-[[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]methyl]-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]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 123262654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).