N-[(2S,3R,5S,6R)-2-[(2R,3S,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-sulfanyloxan-3-yl]oxy-5-[(2S,3S,4R,5R,6R)-3,5-dihydroxy-4-[(2S,3S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide — IUPAC name, SMILES, InChIKey & properties

Name: N-[(2S,3R,5S,6R)-2-[(2R,3S,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-sulfanyloxan-3-yl]oxy-5-[(2S,3S,4R,5R,6R)-3,5-dihydroxy-4-[(2S,3S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About N-[(2S,3R,5S,6R)-2-[(2R,3S,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-sulfanyloxan-3-yl]oxy-5-[(2S,3S,4R,5R,6R)-3,5-dihydroxy-4-[(2S,3S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[(2S,3R,5S,6R)-2-[(2R,3S,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-sulfanyloxan-3-yl]oxy-5-[(2S,3S,4R,5R,6R)-3,5-dihydroxy-4-[(2S,3S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 24863926) has the molecular formula C34H58N2O25S and a molecular weight of 926.89 g/mol. Its IUPAC name is N-[(2S,3R,5S,6R)-2-[(2R,3S,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-sulfanyloxan-3-yl]oxy-5-[(2S,3S,4R,5R,6R)-3,5-dihydroxy-4-[(2S,3S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound Name	N-[(2S,3R,5S,6R)-2-[(2R,3S,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-sulfanyloxan-3-yl]oxy-5-[(2S,3S,4R,5R,6R)-3,5-dihydroxy-4-[(2S,3S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID	24863926
Molecular Formula	C34H58N2O25S
Molecular Weight	926.89 g/mol
Exact Mass	926.30
IUPAC Name	N-[(2S,3R,5S,6R)-2-[(2R,3S,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-sulfanyloxan-3-yl]oxy-5-[(2S,3S,4R,5R,6R)-3,5-dihydroxy-4-[(2S,3S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES	CC(=O)N[C@@H]1C(O)[C@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)C(O)[C@@H]3O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)C(O)[C@@H]3O)[C@@H]2O)[C@@H](CO)O[C@H]1O[C@H]1C(O)[C@@H](NC(C)=O)[C@H](S)O[C@@H]1CO
InChI	InChI=1S/C34H58N2O25S/c1-8(41)35-15-20(46)27(12(5-39)56-30(15)59-28-13(6-40)58-34(62)16(21(28)47)36-9(2)42)60-33-26(52)29(61-32-25(51)23(49)18(44)11(4-38)55-32)19(45)14(57-33)7-53-31-24(50)22(48)17(43)10(3-37)54-31/h10-34,37-40,43-52,62H,3-7H2,1-2H3,(H,35,41)(H,36,42)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20?,21?,22?,23?,24+,25+,26+,27-,28-,29-,30+,31+,32-,33+,34+/m1/s1
InChIKey	PFORNSHNBGCZQQ-JAJITBPPSA-N
XLogP	-10.70
TPSA	424.49 Å²
H-Bond Donors	17
H-Bond Acceptors	26
Rotatable Bonds	15
Heavy Atoms	62
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.89
LogP ≤ 5	-10.70
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-[(2S,3R,5S,6R)-2-[(2R,3S,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-sulfanyloxan-3-yl]oxy-5-[(2S,3S,4R,5R,6R)-3,5-dihydroxy-4-[(2S,3S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,5S,6R)-2-[(2R,3S,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-sulfanyloxan-3-yl]oxy-5-[(2S,3S,4R,5R,6R)-3,5-dihydroxy-4-[(2S,3S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The IUPAC name of N-[(2S,3R,5S,6R)-2-[(2R,3S,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-sulfanyloxan-3-yl]oxy-5-[(2S,3S,4R,5R,6R)-3,5-dihydroxy-4-[(2S,3S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 24863926) is N-[(2S,3R,5S,6R)-2-[(2R,3S,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-sulfanyloxan-3-yl]oxy-5-[(2S,3S,4R,5R,6R)-3,5-dihydroxy-4-[(2S,3S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

What is the SMILES notation for N-[(2S,3R,5S,6R)-2-[(2R,3S,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-sulfanyloxan-3-yl]oxy-5-[(2S,3S,4R,5R,6R)-3,5-dihydroxy-4-[(2S,3S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The canonical SMILES for N-[(2S,3R,5S,6R)-2-[(2R,3S,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-sulfanyloxan-3-yl]oxy-5-[(2S,3S,4R,5R,6R)-3,5-dihydroxy-4-[(2S,3S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)N[C@@H]1C(O)[C@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)C(O)[C@@H]3O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)C(O)[C@@H]3O)[C@@H]2O)[C@@H](CO)O[C@H]1O[C@H]1C(O)[C@@H](NC(C)=O)[C@H](S)O[C@@H]1CO.

What is the InChIKey of N-[(2S,3R,5S,6R)-2-[(2R,3S,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-sulfanyloxan-3-yl]oxy-5-[(2S,3S,4R,5R,6R)-3,5-dihydroxy-4-[(2S,3S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The InChIKey is PFORNSHNBGCZQQ-JAJITBPPSA-N. The full InChI is InChI=1S/C34H58N2O25S/c1-8(41)35-15-20(46)27(12(5-39)56-30(15)59-28-13(6-40)58-34(62)16(21(28)47)36-9(2)42)60-33-26(52)29(61-32-25(51)23(49)18(44)11(4-38)55-32)19(45)14(57-33)7-53-31-24(50)22(48)17(43)10(3-37)54-31/h10-34,37-40,43-52,62H,3-7H2,1-2H3,(H,35,41)(H,36,42)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20?,21?,22?,23?,24+,25+,26+,27-,28-,29-,30+,31+,32-,33+,34+/m1/s1.

What are the key properties of N-[(2S,3R,5S,6R)-2-[(2R,3S,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-sulfanyloxan-3-yl]oxy-5-[(2S,3S,4R,5R,6R)-3,5-dihydroxy-4-[(2S,3S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

Where does this data come from?

All data for N-[(2S,3R,5S,6R)-2-[(2R,3S,5R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-sulfanyloxan-3-yl]oxy-5-[(2S,3S,4R,5R,6R)-3,5-dihydroxy-4-[(2S,3S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 24863926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).