(2S,4R,5R)-5-acetamido-2-[(2S,3S,5S)-2-[(3S,5S,6R)-5-acetamido-6-[[(3R,4R,6S)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[(3S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid — IUPAC name, SMILES, InChIKey & properties

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

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

(2S,4R,5R)-5-acetamido-2-[(2S,3S,5S)-2-[(3S,5S,6R)-5-acetamido-6-[[(3R,4R,6S)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[(3S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 169288520) has the molecular formula C45H76N2O33 and a molecular weight of 1173.08 g/mol. Its IUPAC name is (2S,4R,5R)-5-acetamido-2-[(2S,3S,5S)-2-[(3S,5S,6R)-5-acetamido-6-[[(3R,4R,6S)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[(3S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name	(2S,4R,5R)-5-acetamido-2-[(2S,3S,5S)-2-[(3S,5S,6R)-5-acetamido-6-[[(3R,4R,6S)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[(3S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
PubChem CID	169288520
Molecular Formula	C45H76N2O33
Molecular Weight	1173.08 g/mol
Exact Mass	1172.43
IUPAC Name	(2S,4R,5R)-5-acetamido-2-[(2S,3S,5S)-2-[(3S,5S,6R)-5-acetamido-6-[[(3R,4R,6S)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[(3S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
SMILES	CO[C@@H]1C(CO)O[C@H](O[C@H]2C(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)C(O[C@]5(C(=O)O)C[C@@H](O)[C@@H](NC(C)=O)C(C(O)C(O)CO)O5)[C@@H]4O)C(O)[C@@H]3NC(C)=O)O[C@@H](O[C@@H]3C(CO)O[C@@H](C)[C@@H](O)C3O)C(O)[C@H]2O)C(O)[C@H]1O
InChI	InChI=1S/C45H76N2O33/c1-12-24(57)28(61)36(19(9-51)71-12)77-42-32(65)30(63)37(78-41-31(64)29(62)34(69-4)18(8-50)74-41)21(75-42)11-70-40-23(47-14(3)54)27(60)35(20(10-52)73-40)76-43-33(66)39(26(59)17(7-49)72-43)80-45(44(67)68)5-15(55)22(46-13(2)53)38(79-45)25(58)16(56)6-48/h12,15-43,48-52,55-66H,5-11H2,1-4H3,(H,46,53)(H,47,54)(H,67,68)/t12-,15+,16?,17?,18?,19?,20?,21?,22+,23-,24+,25?,26-,27?,28?,29+,30+,31?,32?,33-,34+,35+,36+,37-,38?,39?,40+,41+,42-,43-,45-/m0/s1
InChIKey	GHMTYGAFWWTWFS-DMOWPCFQSA-N
XLogP	-12.88
TPSA	550.17 Å²
H-Bond Donors	20
H-Bond Acceptors	32
Rotatable Bonds	22
Heavy Atoms	80
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1173.08
LogP ≤ 5	-12.88
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	32

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

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Related Compounds

Frequently Asked Questions

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

The IUPAC name of (2S,4R,5R)-5-acetamido-2-[(2S,3S,5S)-2-[(3S,5S,6R)-5-acetamido-6-[[(3R,4R,6S)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[(3S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 169288520) is (2S,4R,5R)-5-acetamido-2-[(2S,3S,5S)-2-[(3S,5S,6R)-5-acetamido-6-[[(3R,4R,6S)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[(3S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

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

The canonical SMILES for (2S,4R,5R)-5-acetamido-2-[(2S,3S,5S)-2-[(3S,5S,6R)-5-acetamido-6-[[(3R,4R,6S)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[(3S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is CO[C@@H]1C(CO)O[C@H](O[C@H]2C(CO[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)C(O[C@]5(C(=O)O)C[C@@H](O)[C@@H](NC(C)=O)C(C(O)C(O)CO)O5)[C@@H]4O)C(O)[C@@H]3NC(C)=O)O[C@@H](O[C@@H]3C(CO)O[C@@H](C)[C@@H](O)C3O)C(O)[C@H]2O)C(O)[C@H]1O.

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

The InChIKey is GHMTYGAFWWTWFS-DMOWPCFQSA-N. The full InChI is InChI=1S/C45H76N2O33/c1-12-24(57)28(61)36(19(9-51)71-12)77-42-32(65)30(63)37(78-41-31(64)29(62)34(69-4)18(8-50)74-41)21(75-42)11-70-40-23(47-14(3)54)27(60)35(20(10-52)73-40)76-43-33(66)39(26(59)17(7-49)72-43)80-45(44(67)68)5-15(55)22(46-13(2)53)38(79-45)25(58)16(56)6-48/h12,15-43,48-52,55-66H,5-11H2,1-4H3,(H,46,53)(H,47,54)(H,67,68)/t12-,15+,16?,17?,18?,19?,20?,21?,22+,23-,24+,25?,26-,27?,28?,29+,30+,31?,32?,33-,34+,35+,36+,37-,38?,39?,40+,41+,42-,43-,45-/m0/s1.

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

Where does this data come from?

All data for (2S,4R,5R)-5-acetamido-2-[(2S,3S,5S)-2-[(3S,5S,6R)-5-acetamido-6-[[(3R,4R,6S)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-[(3S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4,5-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 169288520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).