methyl 4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate

C43H62F3N3O5S — CID 123694911

About methyl 4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate

methyl 4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate (PubChem CID 123694911) has the molecular formula C43H62F3N3O5S and a molecular weight of 790.05 g/mol. Its IUPAC name is methyl 4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate
• PubChem CID: 123694911
• Molecular Formula: C43H62F3N3O5S
• Molecular Weight: 790.05 g/mol
• Exact Mass: 789.44
• IUPAC Name: methyl 4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate
• SMILES: COC(=O)c1ccc(C2=CCC3(C)C(CCC4(C)C3CCC3C5C(CNC(=O)C(F)(F)F)CCC5(NCCN5CCS(=O)(=O)CC5)CCC34C)C2(C)C)cc1
• InChI: InChI=1S/C43H62F3N3O5S/c1-38(2)31(28-7-9-29(10-8-28)36(50)54-6)14-16-39(3)33(38)15-17-41(5)34(39)12-11-32-35-30(27-47-37(51)43(44,45)46)13-18-42(35,20-19-40(32,41)4)48-21-22-49-23-25-55(52,53)26-24-49/h7-10,14,30,32-35,48H,11-13,15-27H2,1-6H3,(H,47,51)
• InChIKey: IJMNVZLCVOJQCN-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.05
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate?

The IUPAC name of methyl 4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate (CID 123694911) is methyl 4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate.

What is the SMILES notation for methyl 4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate?

The canonical SMILES for methyl 4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate is COC(=O)c1ccc(C2=CCC3(C)C(CCC4(C)C3CCC3C5C(CNC(=O)C(F)(F)F)CCC5(NCCN5CCS(=O)(=O)CC5)CCC34C)C2(C)C)cc1.

What is the InChIKey of methyl 4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate?

The InChIKey is IJMNVZLCVOJQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H62F3N3O5S/c1-38(2)31(28-7-9-29(10-8-28)36(50)54-6)14-16-39(3)33(38)15-17-41(5)34(39)12-11-32-35-30(27-47-37(51)43(44,45)46)13-18-42(35,20-19-40(32,41)4)48-21-22-49-23-25-55(52,53)26-24-49/h7-10,14,30,32-35,48H,11-13,15-27H2,1-6H3,(H,47,51).

What are the key properties of methyl 4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate?

methyl 4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate has a molecular weight of 790.05 g/mol, XLogP of 7.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate is sourced from PubChem (CID 123694911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).