methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-[1-(methylamino)ethyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate;2,2,2-trifluoroacetic acid

C45H68F3N3O6S — CID 131741069

About methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-[1-(methylamino)ethyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate;2,2,2-trifluoroacetic acid

methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-[1-(methylamino)ethyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate;2,2,2-trifluoroacetic acid (PubChem CID 131741069) has the molecular formula C45H68F3N3O6S and a molecular weight of 836.11 g/mol. Its IUPAC name is methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-[1-(methylamino)ethyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-[1-(methylamino)ethyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate;2,2,2-trifluoroacetic acid
• PubChem CID: 131741069
• Molecular Formula: C45H68F3N3O6S
• Molecular Weight: 836.11 g/mol
• Exact Mass: 835.48
• IUPAC Name: methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-[1-(methylamino)ethyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate;2,2,2-trifluoroacetic acid
• SMILES: CNC(C)[C@@H]1CC[C@]2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)OC)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C43H67N3O4S.C2HF3O2/c1-29(44-7)32-15-20-43(45-23-24-46-25-27-51(48,49)28-26-46)22-21-41(5)34(37(32)43)13-14-36-40(4)18-16-33(30-9-11-31(12-10-30)38(47)50-8)39(2,3)35(40)17-19-42(36,41)6;3-2(4,5)1(6)7/h9-12,16,29,32,34-37,44-45H,13-15,17-28H2,1-8H3;(H,6,7)/t29?,32-,34+,35-,36+,37+,40-,41+,42+,43-;/m0./s1
• InChIKey: VGUPUPVTDAEXPM-KHNBGZOPSA-N
• XLogP: 7.86
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.11
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-[1-(methylamino)ethyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate;2,2,2-trifluoroacetic acid?

The IUPAC name of methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-[1-(methylamino)ethyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate;2,2,2-trifluoroacetic acid (CID 131741069) is methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-[1-(methylamino)ethyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-[1-(methylamino)ethyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-[1-(methylamino)ethyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate;2,2,2-trifluoroacetic acid is CNC(C)[C@@H]1CC[C@]2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)OC)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.O=C(O)C(F)(F)F.

What is the InChIKey of methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-[1-(methylamino)ethyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate;2,2,2-trifluoroacetic acid?

The InChIKey is VGUPUPVTDAEXPM-KHNBGZOPSA-N. The full InChI is InChI=1S/C43H67N3O4S.C2HF3O2/c1-29(44-7)32-15-20-43(45-23-24-46-25-27-51(48,49)28-26-46)22-21-41(5)34(37(32)43)13-14-36-40(4)18-16-33(30-9-11-31(12-10-30)38(47)50-8)39(2,3)35(40)17-19-42(36,41)6;3-2(4,5)1(6)7/h9-12,16,29,32,34-37,44-45H,13-15,17-28H2,1-8H3;(H,6,7)/t29?,32-,34+,35-,36+,37+,40-,41+,42+,43-;/m0./s1.

What are the key properties of methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-[1-(methylamino)ethyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate;2,2,2-trifluoroacetic acid?

methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-[1-(methylamino)ethyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 836.11 g/mol, XLogP of 7.86, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bS)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-[1-(methylamino)ethyl]-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131741069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).