(3S,6R)-5-hydroxy-3-[(2R,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-(4-sulfanylbutyl)-2-(sulfooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid

C23H40O19S3 — CID 158475868

IUPAC(3S,6R)-5-hydroxy-3-[(2R,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-(4-sulfanylbutyl)-2-(sulfooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid
SMILESCO[C@@H]1C(COS(=O)(=O)O)O[C@@H](O[C@H]2CC(O)[C@H](OC3[C@@H](COS(=O)(=O)O)O[C@@H](CCCCS)[C@H]3O)OC2C(=O)O)C(C)[C@H]1O
InChIInChI=1S/C23H40O19S3/c1-10-16(25)18(35-2)14(8-36-44(29,30)31)40-22(10)39-13-7-11(24)23(42-20(13)21(27)28)41-19-15(9-37-45(32,33)34)38-12(17(19)26)5-3-4-6-43/h10-20,22-26,43H,3-9H2,1-2H3,(H,27,28)(H,29,30,31)(H,32,33,34)/t10?,11?,12-,13-,14?,15+,16+,17+,18+,19?,20?,22+,23+/m0/s1
InChIKeyPYNJTHAMWILSGY-CYEKALOVSA-N
MW716.75 g/mol
LogP-2.08
Rot. Bonds16

About (3S,6R)-5-hydroxy-3-[(2R,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-(4-sulfanylbutyl)-2-(sulfooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid

(3S,6R)-5-hydroxy-3-[(2R,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-(4-sulfanylbutyl)-2-(sulfooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid (PubChem CID 158475868) has the molecular formula C23H40O19S3 and a molecular weight of 716.75 g/mol. Its IUPAC name is (3S,6R)-5-hydroxy-3-[(2R,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-(4-sulfanylbutyl)-2-(sulfooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3S,6R)-5-hydroxy-3-[(2R,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-(4-sulfanylbutyl)-2-(sulfooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid
PubChem CID158475868
Molecular FormulaC23H40O19S3
Molecular Weight716.75 g/mol
Exact Mass716.13
IUPAC Name(3S,6R)-5-hydroxy-3-[(2R,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-(4-sulfanylbutyl)-2-(sulfooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid
SMILESCO[C@@H]1C(COS(=O)(=O)O)O[C@@H](O[C@H]2CC(O)[C@H](OC3[C@@H](COS(=O)(=O)O)O[C@@H](CCCCS)[C@H]3O)OC2C(=O)O)C(C)[C@H]1O
InChIInChI=1S/C23H40O19S3/c1-10-16(25)18(35-2)14(8-36-44(29,30)31)40-22(10)39-13-7-11(24)23(42-20(13)21(27)28)41-19-15(9-37-45(32,33)34)38-12(17(19)26)5-3-4-6-43/h10-20,22-26,43H,3-9H2,1-2H3,(H,27,28)(H,29,30,31)(H,32,33,34)/t10?,11?,12-,13-,14?,15+,16+,17+,18+,19?,20?,22+,23+/m0/s1
InChIKeyPYNJTHAMWILSGY-CYEKALOVSA-N
XLogP-2.08
TPSA280.57 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500716.75
LogP ≤ 5-2.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3S,6R)-5-hydroxy-3-[(2R,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-(4-sulfanylbutyl)-2-(sulfooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[(3S,4R,6S)-6-[(2R,3R,5R)-5-formyl-4-hydroxy-2-(sulfooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]acetic acid
CID 88887531
[(2S,3S,6R)-3-[(2S,3S,5R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methoxyoxan-2-yl]methyl hydrogen sulfate
CID 122626556
3-[5-[6-carboxy-5-[4,5-dihydroxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfooxyoxan-2-yl]oxy-4-hydroxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-heptoxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid
CID 118439779
(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-6-[(2R,3R,4S,5R,6S)-6-hydroxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-methoxy-5-sulfooxyoxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-4,5-dimethoxy-3-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-methoxy-5-sulfooxyoxane-2-carboxylic acid
CID 91846614
[(4R,5S)-3,4-dihydroxy-6-[(2S,3S)-4-hydroxy-6-[(4R,5S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfooxymethyl)oxan-3-yl]oxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-5-methyloxan-2-yl]methyl hydrogen sulfate
CID 89101898
[4-hydroxy-6-[3-hydroxy-2-(hydroxymethyl)-5-methoxy-6-methyloxan-4-yl]oxy-3,5-dimethoxyoxan-2-yl]methyl hydrogen sulfate
CID 130265726
(3R,4R)-4-hydroxy-3-[(2S,4S,5S)-4-hydroxy-5-methoxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-5-sulfooxyoxane-2-carboxylic acid
CID 89292352
(3S,4S,6R)-4-methoxy-6-[(2S,3R,6S)-6-methoxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-methyl-3-(trioxidanylsulfanyloxy)oxane-2-carboxylic acid
CID 91123324
(3S,4S,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6R)-6-[(2S,4R,5R)-3-acetamido-2-[(3S,4R,6R)-2-carboxy-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162462613
6-[3-acetamido-2-[6-[3-acetamido-5-hydroxy-2-methyl-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-3-methoxy-5-sulfooxyoxane-2-carboxylic acid
CID 154627441
(2R,3S,4S,5R,6R)-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2S,3R,4R,5R,6R)-5-methoxy-3-(sulfoamino)-4-sulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-5-sulfooxyoxane-2-carboxylic acid
CID 100942139
[(2S,3S,4R,5S,6S)-6-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3R,5R,6S)-5-hydroxy-2-methyl-6-[(3R,4S,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 91856202

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-5-hydroxy-3-[(2R,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-(4-sulfanylbutyl)-2-(sulfooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid?
The IUPAC name of (3S,6R)-5-hydroxy-3-[(2R,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-(4-sulfanylbutyl)-2-(sulfooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid (CID 158475868) is (3S,6R)-5-hydroxy-3-[(2R,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-(4-sulfanylbutyl)-2-(sulfooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for (3S,6R)-5-hydroxy-3-[(2R,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-(4-sulfanylbutyl)-2-(sulfooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid?
The canonical SMILES for (3S,6R)-5-hydroxy-3-[(2R,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-(4-sulfanylbutyl)-2-(sulfooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid is CO[C@@H]1C(COS(=O)(=O)O)O[C@@H](O[C@H]2CC(O)[C@H](OC3[C@@H](COS(=O)(=O)O)O[C@@H](CCCCS)[C@H]3O)OC2C(=O)O)C(C)[C@H]1O.
What is the InChIKey of (3S,6R)-5-hydroxy-3-[(2R,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-(4-sulfanylbutyl)-2-(sulfooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid?
The InChIKey is PYNJTHAMWILSGY-CYEKALOVSA-N. The full InChI is InChI=1S/C23H40O19S3/c1-10-16(25)18(35-2)14(8-36-44(29,30)31)40-22(10)39-13-7-11(24)23(42-20(13)21(27)28)41-19-15(9-37-45(32,33)34)38-12(17(19)26)5-3-4-6-43/h10-20,22-26,43H,3-9H2,1-2H3,(H,27,28)(H,29,30,31)(H,32,33,34)/t10?,11?,12-,13-,14?,15+,16+,17+,18+,19?,20?,22+,23+/m0/s1.
What are the key properties of (3S,6R)-5-hydroxy-3-[(2R,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-(4-sulfanylbutyl)-2-(sulfooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid?
(3S,6R)-5-hydroxy-3-[(2R,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-(4-sulfanylbutyl)-2-(sulfooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid has a molecular weight of 716.75 g/mol, XLogP of -2.08, 16 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-5-hydroxy-3-[(2R,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-(4-sulfanylbutyl)-2-(sulfooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 158475868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).