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

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

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

(2S,4R,5R)-2-[(2R,4S,5S)-2-[(2S,4R,5S)-3-acetamido-2-[(2S,4R,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate (PubChem CID 159141045) has the molecular formula C38H64NO27- and a molecular weight of 966.91 g/mol. Its IUPAC name is (2S,4R,5R)-2-[(2R,4S,5S)-2-[(2S,4R,5S)-3-acetamido-2-[(2S,4R,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate.

Molecular Properties

Compound Name	(2S,4R,5R)-2-[(2R,4S,5S)-2-[(2S,4R,5S)-3-acetamido-2-[(2S,4R,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
PubChem CID	159141045
Molecular Formula	C38H64NO27-
Molecular Weight	966.91 g/mol
Exact Mass	966.37
IUPAC Name	(2S,4R,5R)-2-[(2R,4S,5S)-2-[(2S,4R,5S)-3-acetamido-2-[(2S,4R,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
SMILES	CO[C@H]1C(CO)O[C@@H](O[C@@H]2C(CO)O[C@@H](C)C(O)[C@H]2O)C(O)[C@H]1O[C@@H]1OC(CO)[C@@H](O)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@]3(C(=O)[O-])C[C@@H](O)[C@@H](C)C(C(O)C(O)CO)O3)C2O)C1NC(C)=O
InChI	InChI=1S/C38H65NO27/c1-11-14(46)5-38(37(55)56,65-28(11)22(49)15(47)6-40)66-32-24(51)17(8-42)60-35(26(32)53)63-31-20(39-13(3)45)34(59-16(7-41)23(31)50)64-33-27(54)36(61-19(10-44)30(33)57-4)62-29-18(9-43)58-12(2)21(48)25(29)52/h11-12,14-36,40-44,46-54H,5-10H2,1-4H3,(H,39,45)(H,55,56)/p-1/t11-,12+,14-,15?,16?,17?,18?,19?,20?,21?,22?,23-,24+,25-,26?,27?,28?,29-,30+,31-,32+,33-,34+,35+,36+,38+/m1/s1
InChIKey	KICCEOLMRPQKJC-LWBDNGOYSA-M
XLogP	-10.91
TPSA	444.75 Å²
H-Bond Donors	15
H-Bond Acceptors	27
Rotatable Bonds	18
Heavy Atoms	66
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.91
LogP ≤ 5	-10.91
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	27

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

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Related Compounds

Frequently Asked Questions

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

The IUPAC name of (2S,4R,5R)-2-[(2R,4S,5S)-2-[(2S,4R,5S)-3-acetamido-2-[(2S,4R,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate (CID 159141045) is (2S,4R,5R)-2-[(2R,4S,5S)-2-[(2S,4R,5S)-3-acetamido-2-[(2S,4R,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate.

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

The canonical SMILES for (2S,4R,5R)-2-[(2R,4S,5S)-2-[(2S,4R,5S)-3-acetamido-2-[(2S,4R,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate is CO[C@H]1C(CO)O[C@@H](O[C@@H]2C(CO)O[C@@H](C)C(O)[C@H]2O)C(O)[C@H]1O[C@@H]1OC(CO)[C@@H](O)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@]3(C(=O)[O-])C[C@@H](O)[C@@H](C)C(C(O)C(O)CO)O3)C2O)C1NC(C)=O.

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

The InChIKey is KICCEOLMRPQKJC-LWBDNGOYSA-M. The full InChI is InChI=1S/C38H65NO27/c1-11-14(46)5-38(37(55)56,65-28(11)22(49)15(47)6-40)66-32-24(51)17(8-42)60-35(26(32)53)63-31-20(39-13(3)45)34(59-16(7-41)23(31)50)64-33-27(54)36(61-19(10-44)30(33)57-4)62-29-18(9-43)58-12(2)21(48)25(29)52/h11-12,14-36,40-44,46-54H,5-10H2,1-4H3,(H,39,45)(H,55,56)/p-1/t11-,12+,14-,15?,16?,17?,18?,19?,20?,21?,22?,23-,24+,25-,26?,27?,28?,29-,30+,31-,32+,33-,34+,35+,36+,38+/m1/s1.

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

Where does this data come from?

All data for (2S,4R,5R)-2-[(2R,4S,5S)-2-[(2S,4R,5S)-3-acetamido-2-[(2S,4R,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-3-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate is sourced from PubChem (CID 159141045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).