(3S,4S,6R)-6-[(2S,3R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6R)-2-carboxy-6-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dimethoxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylic acid

C33H52O25 — CID 91227313

IUPAC(3S,4S,6R)-6-[(2S,3R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6R)-2-carboxy-6-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dimethoxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylic acid
SMILESCOC1C(OC)[C@H](O[C@H]2O[C@@H](COC(C)=O)[C@@H](O[C@@H]3OC(C(=O)O)[C@@H](O)[C@H](OC)C3OC)C(OC(C)=O)C2O)[C@H](C(=O)O)O[C@H]1O[C@@H]1C(CO)O[C@@H](OC)C(O)[C@H]1O
InChIInChI=1S/C33H52O25/c1-10(35)50-9-13-19(55-32-26(47-5)20(45-3)16(39)22(56-32)28(41)42)21(51-11(2)36)17(40)31(53-13)57-24-23(46-4)27(48-6)33(58-25(24)29(43)44)54-18-12(8-34)52-30(49-7)15(38)14(18)37/h12-27,30-34,37-40H,8-9H2,1-7H3,(H,41,42)(H,43,44)/t12?,13-,14+,15?,16-,17?,18+,19+,20-,21?,22?,23?,24-,25+,26?,27?,30+,31+,32+,33+/m0/s1
InChIKeyUXWUFWPTFKMYRC-WQRXIPNBSA-N
MW848.75 g/mol
LogP-5.15
Rot. Bonds17

About (3S,4S,6R)-6-[(2S,3R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6R)-2-carboxy-6-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dimethoxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylic acid

(3S,4S,6R)-6-[(2S,3R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6R)-2-carboxy-6-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dimethoxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylic acid (PubChem CID 91227313) has the molecular formula C33H52O25 and a molecular weight of 848.75 g/mol. Its IUPAC name is (3S,4S,6R)-6-[(2S,3R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6R)-2-carboxy-6-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dimethoxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3S,4S,6R)-6-[(2S,3R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6R)-2-carboxy-6-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dimethoxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylic acid
PubChem CID91227313
Molecular FormulaC33H52O25
Molecular Weight848.75 g/mol
Exact Mass848.28
IUPAC Name(3S,4S,6R)-6-[(2S,3R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6R)-2-carboxy-6-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dimethoxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylic acid
SMILESCOC1C(OC)[C@H](O[C@H]2O[C@@H](COC(C)=O)[C@@H](O[C@@H]3OC(C(=O)O)[C@@H](O)[C@H](OC)C3OC)C(OC(C)=O)C2O)[C@H](C(=O)O)O[C@H]1O[C@@H]1C(CO)O[C@@H](OC)C(O)[C@H]1O
InChIInChI=1S/C33H52O25/c1-10(35)50-9-13-19(55-32-26(47-5)20(45-3)16(39)22(56-32)28(41)42)21(51-11(2)36)17(40)31(53-13)57-24-23(46-4)27(48-6)33(58-25(24)29(43)44)54-18-12(8-34)52-30(49-7)15(38)14(18)37/h12-27,30-34,37-40H,8-9H2,1-7H3,(H,41,42)(H,43,44)/t12?,13-,14+,15?,16-,17?,18+,19+,20-,21?,22?,23?,24-,25+,26?,27?,30+,31+,32+,33+/m0/s1
InChIKeyUXWUFWPTFKMYRC-WQRXIPNBSA-N
XLogP-5.15
TPSA339.11 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.75
LogP ≤ 5-5.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Analyze (3S,4S,6R)-6-[(2S,3R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6R)-2-carboxy-6-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dimethoxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,4R,5S)-2-[(3S,4S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate
CID 70660073
(3S,4S,6R)-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;[(3R,4S,6S)-4,5,6-triacetyloxy-3-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 157444570
(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-4-acetyloxy-2-carboxy-6-[(2R,3R,4S,5R)-6-hydroxy-2-(hydroxymethyl)-4,5-disulfooxyoxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-methoxy-5-sulfooxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 91857602
[5-acetamido-6-[3-acetyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 162945415
[(2S,3S,4R,5R,6R)-2-(2-aminoethyl)-5-[(2R,3R,4S,5S,6R)-6-carboxy-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6S)-6-carboxy-5-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-3-methoxy-6-(methoxymethyl)oxan-4-yl] sulfate
CID 23246767
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5S)-4,5-diacetyloxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 169446874
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 101144340
[5,6-diacetyloxy-3-[3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl acetate
CID 118074537
[6-[3,4-dihydroxy-5-[3-hydroxy-6-(hydroxymethyl)-4,5-bis(2-methylbut-2-enoyloxy)oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-3-[3-hydroxy-6-(hydroxymethyl)-4,5-bis(2-methylbut-2-enoyloxy)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylbut-2-enoate
CID 156602822
(2S,3S,5S)-2-[(3S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)-4-methoxyoxane-3,5-diol
CID 90346392
(2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6R)-4-acetyloxy-2-carboxy-5,6-dihydroxyoxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162997897
(4S,6R)-6-[(3S,4R,6S)-2-(acetyloxymethyl)-6-[(3S,4R,6R)-2-carboxy-4,5-dihydroxy-6-[(3S,4R)-3-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-4-yl]oxyoxan-3-yl]oxy-3-hydroxy-5-methyloxan-4-yl]oxy-4,5-dihydroxy-3-methyloxane-2-carboxylic acid
CID 118201586

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-6-[(2S,3R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6R)-2-carboxy-6-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dimethoxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylic acid?
The IUPAC name of (3S,4S,6R)-6-[(2S,3R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6R)-2-carboxy-6-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dimethoxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylic acid (CID 91227313) is (3S,4S,6R)-6-[(2S,3R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6R)-2-carboxy-6-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dimethoxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylic acid.
What is the SMILES notation for (3S,4S,6R)-6-[(2S,3R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6R)-2-carboxy-6-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dimethoxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylic acid?
The canonical SMILES for (3S,4S,6R)-6-[(2S,3R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6R)-2-carboxy-6-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dimethoxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylic acid is COC1C(OC)[C@H](O[C@H]2O[C@@H](COC(C)=O)[C@@H](O[C@@H]3OC(C(=O)O)[C@@H](O)[C@H](OC)C3OC)C(OC(C)=O)C2O)[C@H](C(=O)O)O[C@H]1O[C@@H]1C(CO)O[C@@H](OC)C(O)[C@H]1O.
What is the InChIKey of (3S,4S,6R)-6-[(2S,3R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6R)-2-carboxy-6-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dimethoxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylic acid?
The InChIKey is UXWUFWPTFKMYRC-WQRXIPNBSA-N. The full InChI is InChI=1S/C33H52O25/c1-10(35)50-9-13-19(55-32-26(47-5)20(45-3)16(39)22(56-32)28(41)42)21(51-11(2)36)17(40)31(53-13)57-24-23(46-4)27(48-6)33(58-25(24)29(43)44)54-18-12(8-34)52-30(49-7)15(38)14(18)37/h12-27,30-34,37-40H,8-9H2,1-7H3,(H,41,42)(H,43,44)/t12?,13-,14+,15?,16-,17?,18+,19+,20-,21?,22?,23?,24-,25+,26?,27?,30+,31+,32+,33+/m0/s1.
What are the key properties of (3S,4S,6R)-6-[(2S,3R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6R)-2-carboxy-6-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dimethoxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylic acid?
(3S,4S,6R)-6-[(2S,3R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6R)-2-carboxy-6-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dimethoxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylic acid has a molecular weight of 848.75 g/mol, XLogP of -5.15, 17 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6R)-6-[(2S,3R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,6R)-2-carboxy-6-[(3S,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dimethoxyoxan-3-yl]oxy-5-hydroxyoxan-3-yl]oxy-3-hydroxy-4,5-dimethoxyoxane-2-carboxylic acid is sourced from PubChem (CID 91227313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).