methyl 2-[1-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate

C94H98N8O33S4 — CID 158683773

About methyl 2-[1-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate

methyl 2-[1-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate (PubChem CID 158683773) has the molecular formula C94H98N8O33S4 and a molecular weight of 1996.11 g/mol. Its IUPAC name is methyl 2-[1-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[1-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 158683773
• Molecular Formula: C94H98N8O33S4
• Molecular Weight: 1996.11 g/mol
• Exact Mass: 1994.51
• IUPAC Name: methyl 2-[1-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate
• SMILES: CCC1OC(n2cc(C(=O)c3nc(C(=O)OC)cs3)c3ccccc32)C(O)C(O)C1O.CCC1OC(n2cc(C(=O)c3nc(C(=O)OC)cs3)c3ccccc32)C(OC(C)=O)C(C)C1C.COC(=O)c1csc(C(=O)c2cn(C3OC(CO)C(O)C(O)C3O)c3ccccc23)n1.COC(=O)c1csc(C(=O)c2cn(C3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c3ccccc23)n1
• InChI: InChI=1S/C28H28N2O12S.C25H28N2O6S.C21H22N2O7S.C20H20N2O8S/c1-13(31)38-11-21-23(39-14(2)32)24(40-15(3)33)25(41-16(4)34)27(42-21)30-10-18(17-8-6-7-9-20(17)30)22(35)26-29-19(12-43-26)28(36)37-5;1-6-20-13(2)14(3)22(32-15(4)28)24(33-20)27-11-17(16-9-7-8-10-19(16)27)21(29)23-26-18(12-34-23)25(30)31-5;1-3-14-16(25)17(26)18(27)20(30-14)23-8-11(10-6-4-5-7-13(10)23)15(24)19-22-12(9-31-19)21(28)29-2;1-29-20(28)11-8-31-18(21-11)14(24)10-6-22(12-5-3-2-4-9(10)12)19-17(27)16(26)15(25)13(7-23)30-19/h6-10,12,21,23-25,27H,11H2,1-5H3;7-14,20,22,24H,6H2,1-5H3;4-9,14,16-18,20,25-27H,3H2,1-2H3;2-6,8,13,15-17,19,23,25-27H,7H2,1H3
• InChIKey: IFLWITLCEIVVPF-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 554.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 45
• Rotatable Bonds: 25
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1996.11
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of methyl 2-[1-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate (CID 158683773) is methyl 2-[1-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for methyl 2-[1-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for methyl 2-[1-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate is CCC1OC(n2cc(C(=O)c3nc(C(=O)OC)cs3)c3ccccc32)C(O)C(O)C1O.CCC1OC(n2cc(C(=O)c3nc(C(=O)OC)cs3)c3ccccc32)C(OC(C)=O)C(C)C1C.COC(=O)c1csc(C(=O)c2cn(C3OC(CO)C(O)C(O)C3O)c3ccccc23)n1.COC(=O)c1csc(C(=O)c2cn(C3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c3ccccc23)n1.

What is the InChIKey of methyl 2-[1-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?

The InChIKey is IFLWITLCEIVVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O12S.C25H28N2O6S.C21H22N2O7S.C20H20N2O8S/c1-13(31)38-11-21-23(39-14(2)32)24(40-15(3)33)25(41-16(4)34)27(42-21)30-10-18(17-8-6-7-9-20(17)30)22(35)26-29-19(12-43-26)28(36)37-5;1-6-20-13(2)14(3)22(32-15(4)28)24(33-20)27-11-17(16-9-7-8-10-19(16)27)21(29)23-26-18(12-34-23)25(30)31-5;1-3-14-16(25)17(26)18(27)20(30-14)23-8-11(10-6-4-5-7-13(10)23)15(24)19-22-12(9-31-19)21(28)29-2;1-29-20(28)11-8-31-18(21-11)14(24)10-6-22(12-5-3-2-4-9(10)12)19-17(27)16(26)15(25)13(7-23)30-19/h6-10,12,21,23-25,27H,11H2,1-5H3;7-14,20,22,24H,6H2,1-5H3;4-9,14,16-18,20,25-27H,3H2,1-2H3;2-6,8,13,15-17,19,23,25-27H,7H2,1H3.

What are the key properties of methyl 2-[1-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate?

methyl 2-[1-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate has a molecular weight of 1996.11 g/mol, XLogP of 8.59, 25 rotatable bonds, 7 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-(6-ethyl-3,4,5-trihydroxyoxan-2-yl)indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate;methyl 2-[1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indole-3-carbonyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 158683773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).