(2S,4R,5R)-2-[(2S,4S,5S)-2-[(2S,4S,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(methoxymethyl)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-[(2S,4S,5S)-2-[(2S,4S,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(methoxymethyl)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-[(2S,4S,5S)-2-[(2S,4S,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(methoxymethyl)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-[(2S,4S,5S)-2-[(2S,4S,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(methoxymethyl)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 160766276) has the molecular formula C36H61O27- and a molecular weight of 925.86 g/mol. Its IUPAC name is (2S,4R,5R)-2-[(2S,4S,5S)-2-[(2S,4S,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(methoxymethyl)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-[(2S,4S,5S)-2-[(2S,4S,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(methoxymethyl)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	160766276
Molecular Formula	C36H61O27-
Molecular Weight	925.86 g/mol
Exact Mass	925.34
IUPAC Name	(2S,4R,5R)-2-[(2S,4S,5S)-2-[(2S,4S,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(methoxymethyl)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	COCC1O[C@@H](O[C@@H]2C(O)[C@H](O[C@@H]3C(CO)O[C@@H](C)C(O)[C@H]3O)OC(CO)[C@@H]2O)C(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)[C@@H]1O
InChI	InChI=1S/C36H62O27/c1-10-12(41)4-36(35(52)53,62-27(10)19(44)13(42)5-37)63-31-21(46)15(7-39)57-34(26(31)51)61-30-22(47)17(9-54-3)58-33(25(30)50)60-29-20(45)14(6-38)56-32(24(29)49)59-28-16(8-40)55-11(2)18(43)23(28)48/h10-34,37-51H,4-9H2,1-3H3,(H,52,53)/p-1/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+,36+/m1/s1
InChIKey	RYSLXAQETIIPQA-HOGQSPPMSA-M
XLogP	-11.05
TPSA	435.88 Å²
H-Bond Donors	15
H-Bond Acceptors	27
Rotatable Bonds	17
Heavy Atoms	63
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.86
LogP ≤ 5	-11.05
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	27

Analyze (2S,4R,5R)-2-[(2S,4S,5S)-2-[(2S,4S,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(methoxymethyl)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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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-2-[(2S,4S,5S)-2-[(2S,4S,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(methoxymethyl)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-[(2S,4S,5S)-2-[(2S,4S,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(methoxymethyl)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 160766276) is (2S,4R,5R)-2-[(2S,4S,5S)-2-[(2S,4S,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(methoxymethyl)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-[(2S,4S,5S)-2-[(2S,4S,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(methoxymethyl)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-[(2S,4S,5S)-2-[(2S,4S,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(methoxymethyl)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 COCC1O[C@@H](O[C@@H]2C(O)[C@H](O[C@@H]3C(CO)O[C@@H](C)C(O)[C@H]3O)OC(CO)[C@@H]2O)C(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)[C@@H]1O.

What is the InChIKey of (2S,4R,5R)-2-[(2S,4S,5S)-2-[(2S,4S,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(methoxymethyl)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 RYSLXAQETIIPQA-HOGQSPPMSA-M. The full InChI is InChI=1S/C36H62O27/c1-10-12(41)4-36(35(52)53,62-27(10)19(44)13(42)5-37)63-31-21(46)15(7-39)57-34(26(31)51)61-30-22(47)17(9-54-3)58-33(25(30)50)60-29-20(45)14(6-38)56-32(24(29)49)59-28-16(8-40)55-11(2)18(43)23(28)48/h10-34,37-51H,4-9H2,1-3H3,(H,52,53)/p-1/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+,36+/m1/s1.

What are the key properties of (2S,4R,5R)-2-[(2S,4S,5S)-2-[(2S,4S,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(methoxymethyl)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-[(2S,4S,5S)-2-[(2S,4S,5R)-2-[(2S,4S,5S)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(methoxymethyl)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 160766276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).