(2R,4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Name: (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C31H52N2O24 — CID 146017399

IUPAC(2R,4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

SMILESCC(=O)N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](CO[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H](C(O)[C@H](O)CO)O2)O[C@@H]1O

InChIInChI=1S/C31H52N2O24/c1-8-17(41)21(45)23(47)28(52-8)56-26-22(46)19(43)12(5-35)54-29(26)55-24-13(53-27(48)16(20(24)44)32-9(2)37)7-51-31(30(49)50)3-10(38)15(33-14(40)6-36)25(57-31)18(42)11(39)4-34/h8,10-13,15-29,34-36,38-39,41-48H,3-7H2,1-2H3,(H,32,37)(H,33,40)(H,49,50)/t8-,10-,11+,12+,13+,15+,16+,17+,18?,19-,20+,21+,22-,23-,24-,25+,26+,27-,28-,29-,31+/m0/s1

InChIKeyZJABOGXSVSNLRA-XLIWDALHSA-N

MW836.75 g/mol

LogP-10.26

Rot. Bonds15

About (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2R,4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 146017399) has the molecular formula C31H52N2O24 and a molecular weight of 836.75 g/mol. Its IUPAC name is (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name	(2R,4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID	146017399
Molecular Formula	C31H52N2O24
Molecular Weight	836.75 g/mol
Exact Mass	836.29
IUPAC Name	(2R,4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES	CC(=O)N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](CO[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H](C(O)[C@H](O)CO)O2)O[C@@H]1O
InChI	InChI=1S/C31H52N2O24/c1-8-17(41)21(45)23(47)28(52-8)56-26-22(46)19(43)12(5-35)54-29(26)55-24-13(53-27(48)16(20(24)44)32-9(2)37)7-51-31(30(49)50)3-10(38)15(33-14(40)6-36)25(57-31)18(42)11(39)4-34/h8,10-13,15-29,34-36,38-39,41-48H,3-7H2,1-2H3,(H,32,37)(H,33,40)(H,49,50)/t8-,10-,11+,12+,13+,15+,16+,17+,18?,19-,20+,21+,22-,23-,24-,25+,26+,27-,28-,29-,31+/m0/s1
InChIKey	ZJABOGXSVSNLRA-XLIWDALHSA-N
XLogP	-10.26
TPSA	423.10 Å²
H-Bond Donors	16
H-Bond Acceptors	23
Rotatable Bonds	15
Heavy Atoms	57
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.75
LogP ≤ 5	-10.26
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	23

Analyze (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 146017399) is (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)N[C@@H]1[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](CO[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H](C(O)[C@H](O)CO)O2)O[C@@H]1O.

What is the InChIKey of (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is ZJABOGXSVSNLRA-XLIWDALHSA-N. The full InChI is InChI=1S/C31H52N2O24/c1-8-17(41)21(45)23(47)28(52-8)56-26-22(46)19(43)12(5-35)54-29(26)55-24-13(53-27(48)16(20(24)44)32-9(2)37)7-51-31(30(49)50)3-10(38)15(33-14(40)6-36)25(57-31)18(42)11(39)4-34/h8,10-13,15-29,34-36,38-39,41-48H,3-7H2,1-2H3,(H,32,37)(H,33,40)(H,49,50)/t8-,10-,11+,12+,13+,15+,16+,17+,18?,19-,20+,21+,22-,23-,24-,25+,26+,27-,28-,29-,31+/m0/s1.

What are the key properties of (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

Where does this data come from?

All data for (2R,4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 146017399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).