(2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6S)-3-acetamido-6-carboxy-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxyoxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy-5-amino-6-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-4-hydroxyoxane-2-carboxylic acid — IUPAC name, SMILES, InChIKey & properties

Name: (2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6S)-3-acetamido-6-carboxy-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxyoxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy-5-amino-6-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-4-hydroxyoxane-2-carboxylic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6S)-3-acetamido-6-carboxy-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxyoxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy-5-amino-6-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-4-hydroxyoxane-2-carboxylic acid

(2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6S)-3-acetamido-6-carboxy-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxyoxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy-5-amino-6-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 91862562) has the molecular formula C36H58N2O28 and a molecular weight of 966.85 g/mol. Its IUPAC name is (2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6S)-3-acetamido-6-carboxy-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxyoxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy-5-amino-6-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name	(2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6S)-3-acetamido-6-carboxy-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxyoxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy-5-amino-6-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-4-hydroxyoxane-2-carboxylic acid
PubChem CID	91862562
Molecular Formula	C36H58N2O28
Molecular Weight	966.85 g/mol
Exact Mass	966.32
IUPAC Name	(2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6S)-3-acetamido-6-carboxy-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxyoxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy-5-amino-6-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-4-hydroxyoxane-2-carboxylic acid
SMILES	CC(=O)N[C@H]1[C@H]([C@H](O)[C@@H](CO)O[C@]2(C(=O)O)C[C@H](O)[C@@H](N)[C@H]([C@H](OC(C)=O)[C@H](O)COC(C)=O)O2)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@@H]2O)(C(=O)O)C[C@@H]1O
InChI	InChI=1S/C36H58N2O28/c1-10(42)38-20-14(46)5-36(34(56)57,66-30-21(48)16(6-39)61-32(25(30)52)62-27-18(8-41)60-31(53)24(51)23(27)50)65-29(20)22(49)17(7-40)63-35(33(54)55)4-13(45)19(37)28(64-35)26(59-12(3)44)15(47)9-58-11(2)43/h13-32,39-41,45-53H,4-9,37H2,1-3H3,(H,38,42)(H,54,55)(H,56,57)/t13-,14-,15+,16+,17+,18+,19+,20+,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32-,35+,36-/m0/s1
InChIKey	WCBBNDLLBFONRI-GWJRHIPXSA-N
XLogP	-10.09
TPSA	489.69 Å²
H-Bond Donors	16
H-Bond Acceptors	27
Rotatable Bonds	19
Heavy Atoms	66
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.85
LogP ≤ 5	-10.09
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	27

Analyze (2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6S)-3-acetamido-6-carboxy-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxyoxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy-5-amino-6-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-4-hydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6S)-3-acetamido-6-carboxy-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxyoxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy-5-amino-6-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6S)-3-acetamido-6-carboxy-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxyoxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy-5-amino-6-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-4-hydroxyoxane-2-carboxylic acid (CID 91862562) is (2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6S)-3-acetamido-6-carboxy-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxyoxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy-5-amino-6-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-4-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6S)-3-acetamido-6-carboxy-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxyoxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy-5-amino-6-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-4-hydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6S)-3-acetamido-6-carboxy-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxyoxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy-5-amino-6-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-4-hydroxyoxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](O)[C@@H](CO)O[C@]2(C(=O)O)C[C@H](O)[C@@H](N)[C@H]([C@H](OC(C)=O)[C@H](O)COC(C)=O)O2)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@@H]2O)(C(=O)O)C[C@@H]1O.

What is the InChIKey of (2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6S)-3-acetamido-6-carboxy-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxyoxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy-5-amino-6-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is WCBBNDLLBFONRI-GWJRHIPXSA-N. The full InChI is InChI=1S/C36H58N2O28/c1-10(42)38-20-14(46)5-36(34(56)57,66-30-21(48)16(6-39)61-32(25(30)52)62-27-18(8-41)60-31(53)24(51)23(27)50)65-29(20)22(49)17(7-40)63-35(33(54)55)4-13(45)19(37)28(64-35)26(59-12(3)44)15(47)9-58-11(2)43/h13-32,39-41,45-53H,4-9,37H2,1-3H3,(H,38,42)(H,54,55)(H,56,57)/t13-,14-,15+,16+,17+,18+,19+,20+,21-,22+,23+,24+,25+,26+,27+,28+,29+,30-,31+,32-,35+,36-/m0/s1.

What are the key properties of (2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6S)-3-acetamido-6-carboxy-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxyoxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy-5-amino-6-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-4-hydroxyoxane-2-carboxylic acid?

Where does this data come from?

All data for (2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6S)-3-acetamido-6-carboxy-6-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxyoxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy-5-amino-6-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 91862562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).