N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]acetamide

C34H47N3O16S2 — CID 102504974

About N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]acetamide

N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]acetamide (PubChem CID 102504974) has the molecular formula C34H47N3O16S2 and a molecular weight of 817.89 g/mol. Its IUPAC name is N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]acetamide
• PubChem CID: 102504974
• Molecular Formula: C34H47N3O16S2
• Molecular Weight: 817.89 g/mol
• Exact Mass: 817.24
• IUPAC Name: N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]acetamide
• SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1S[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@@H]1CO
• InChI: InChI=1S/C34H47N3O16S2/c1-12-7-22(44)50-18-8-16(5-6-17(12)18)49-32-23(35-13(2)41)28(47)30(20(10-39)51-32)54-34-25(37-15(4)43)29(48)31(21(11-40)53-34)55-33-24(36-14(3)42)27(46)26(45)19(9-38)52-33/h5-8,19-21,23-34,38-40,45-48H,9-11H2,1-4H3,(H,35,41)(H,36,42)(H,37,43)/t19-,20-,21-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33+,34+/m1/s1
• InChIKey: MYIAVQYUSRSVHV-JFWBNMEYSA-N
• XLogP: -3.21
• TPSA: 296.04 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.89
LogP ≤ 5	-3.21
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]acetamide?

The IUPAC name of N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]acetamide (CID 102504974) is N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]acetamide.

What is the SMILES notation for N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]acetamide?

The canonical SMILES for N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]acetamide is CC(=O)N[C@@H]1[C@@H](O)[C@H](S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1S[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@@H]1CO.

What is the InChIKey of N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]acetamide?

The InChIKey is MYIAVQYUSRSVHV-JFWBNMEYSA-N. The full InChI is InChI=1S/C34H47N3O16S2/c1-12-7-22(44)50-18-8-16(5-6-17(12)18)49-32-23(35-13(2)41)28(47)30(20(10-39)51-32)54-34-25(37-15(4)43)29(48)31(21(11-40)53-34)55-33-24(36-14(3)42)27(46)26(45)19(9-38)52-33/h5-8,19-21,23-34,38-40,45-48H,9-11H2,1-4H3,(H,35,41)(H,36,42)(H,37,43)/t19-,20-,21-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33+,34+/m1/s1.

What are the key properties of N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]acetamide?

N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]acetamide has a molecular weight of 817.89 g/mol, XLogP of -3.21, 12 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-4-hydroxy-6-(hydroxymethyl)-2-(4-methyl-2-oxochromen-7-yl)oxyoxan-3-yl]acetamide is sourced from PubChem (CID 102504974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).