[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[3-[(4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate

C42H47N3O12S — CID 6680541

About [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[3-[(4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[3-[(4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate (PubChem CID 6680541) has the molecular formula C42H47N3O12S and a molecular weight of 817.91 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[3-[(4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[3-[(4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate
• PubChem CID: 6680541
• Molecular Formula: C42H47N3O12S
• Molecular Weight: 817.91 g/mol
• Exact Mass: 817.29
• IUPAC Name: [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[3-[(4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](CC(=S)Nc2cccc(C3O[C@H](Cn4cnc5ccccc54)[C@H](C)[C@H](c4ccc(CO)cc4)O3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C42H47N3O12S/c1-23-35(19-45-22-43-32-11-6-7-12-33(32)45)56-42(57-38(23)29-15-13-28(20-46)14-16-29)30-9-8-10-31(17-30)44-37(58)18-34-39(52-25(3)48)41(54-27(5)50)40(53-26(4)49)36(55-34)21-51-24(2)47/h6-17,22-23,34-36,38-42,46H,18-21H2,1-5H3,(H,44,58)/t23-,34-,35+,36+,38+,39-,40+,41+,42?/m0/s1
• InChIKey: QEKYPJQMAZZTPP-CQKMHMJGSA-N
• XLogP: 5.28
• TPSA: 182.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.91
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[3-[(4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[3-[(4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate (CID 6680541) is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[3-[(4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[3-[(4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[3-[(4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](CC(=S)Nc2cccc(C3O[C@H](Cn4cnc5ccccc54)[C@H](C)[C@H](c4ccc(CO)cc4)O3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[3-[(4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate?

The InChIKey is QEKYPJQMAZZTPP-CQKMHMJGSA-N. The full InChI is InChI=1S/C42H47N3O12S/c1-23-35(19-45-22-43-32-11-6-7-12-33(32)45)56-42(57-38(23)29-15-13-28(20-46)14-16-29)30-9-8-10-31(17-30)44-37(58)18-34-39(52-25(3)48)41(54-27(5)50)40(53-26(4)49)36(55-34)21-51-24(2)47/h6-17,22-23,34-36,38-42,46H,18-21H2,1-5H3,(H,44,58)/t23-,34-,35+,36+,38+,39-,40+,41+,42?/m0/s1.

What are the key properties of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[3-[(4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate?

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[3-[(4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate has a molecular weight of 817.91 g/mol, XLogP of 5.28, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[3-[(4S,5R,6R)-4-(benzimidazol-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]anilino]-2-sulfanylideneethyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 6680541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).