(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R)-2-carboxy-4,6-dihydroxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

C24H40N2O39S6 — CID 91861735

IUPAC(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R)-2-carboxy-4,6-dihydroxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@@H](O[C@H]2[C@H](OS(=O)(=O)O)[C@@H](NS(=O)(=O)O)[C@@H](O[C@H]3[C@H](O)[C@@H](OS(=O)(=O)O)C(O)O[C@H]3C(=O)O)O[C@@H]2COS(=O)(=O)O)[C@H](O)C(O)[C@@H]1O[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1NS(=O)(=O)O
InChIInChI=1S/C24H40N2O39S6/c27-7-3(1-55-68(43,44)45)57-22(5(8(7)28)25-66(37,38)39)61-14-9(29)10(30)24(63-18(14)20(34)35)60-12-4(2-56-69(46,47)48)58-23(6(26-67(40,41)42)13(12)64-70(49,50)51)62-15-11(31)16(65-71(52,53)54)21(36)59-17(15)19(32)33/h3-18,21-31,36H,1-2H2,(H,32,33)(H,34,35)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/t3-,4-,5-,6-,7-,8-,9?,10-,11+,12-,13-,14+,15+,16-,17-,18+,21?,22-,23-,24-/m1/s1
InChIKeyDBKAQMYZBRVMLJ-COMYMYPWSA-N
MW1172.96 g/mol
LogP-11.46
Rot. Bonds22

About (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R)-2-carboxy-4,6-dihydroxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R)-2-carboxy-4,6-dihydroxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 91861735) has the molecular formula C24H40N2O39S6 and a molecular weight of 1172.96 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R)-2-carboxy-4,6-dihydroxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R)-2-carboxy-4,6-dihydroxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
PubChem CID91861735
Molecular FormulaC24H40N2O39S6
Molecular Weight1172.96 g/mol
Exact Mass1171.95
IUPAC Name(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R)-2-carboxy-4,6-dihydroxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@@H](O[C@H]2[C@H](OS(=O)(=O)O)[C@@H](NS(=O)(=O)O)[C@@H](O[C@H]3[C@H](O)[C@@H](OS(=O)(=O)O)C(O)O[C@H]3C(=O)O)O[C@@H]2COS(=O)(=O)O)[C@H](O)C(O)[C@@H]1O[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1NS(=O)(=O)O
InChIInChI=1S/C24H40N2O39S6/c27-7-3(1-55-68(43,44)45)57-22(5(8(7)28)25-66(37,38)39)61-14-9(29)10(30)24(63-18(14)20(34)35)60-12-4(2-56-69(46,47)48)58-23(6(26-67(40,41)42)13(12)64-70(49,50)51)62-15-11(31)16(65-71(52,53)54)21(36)59-17(15)19(32)33/h3-18,21-31,36H,1-2H2,(H,32,33)(H,34,35)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/t3-,4-,5-,6-,7-,8-,9?,10-,11+,12-,13-,14+,15+,16-,17-,18+,21?,22-,23-,24-/m1/s1
InChIKeyDBKAQMYZBRVMLJ-COMYMYPWSA-N
XLogP-11.46
TPSA647.79 Ų
H-Bond Donors16
H-Bond Acceptors31
Rotatable Bonds22
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001172.96
LogP ≤ 5-11.46
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R)-2-carboxy-4,6-dihydroxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid with MolForge

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

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Related Compounds

(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R)-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 91859547
(2S,3S,4R,5R,6S)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6S)-2-carboxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 71719098
3-[5-[6-carboxy-5-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)oxane-2-carboxylic acid
CID 53319094
(2R,3S,4S,5S,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5S,6R)-2-carboxy-4,6-dihydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid
CID 156618017
(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,4S,5R,6R)-2-carboxy-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-formamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 10329155
(2R,3S,4R,5R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
CID 91859964
(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-4-hydroxy-6-[(2R,3R,4S,5R,6S)-6-hydroxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dimethoxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 91849776
(2S,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-6-[(2R,3S,4R,5R)-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 91852657
(2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-propan-2-yloxy-5-sulfooxyoxane-2-carboxylic acid
CID 11115266
(2R,3S,4R,5R,6R)-3-[(2R,3R,4R,5R,6R)-3-amino-5-[(2R,3R,4R,5S,6S)-6-carboxy-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-6-[(2R,3R,4R,5R,6S)-5-amino-6-hydroxy-2-(hydroxymethyl)-4-sulfooxyoxan-3-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
CID 91861963
(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-6-[(2R,3S,4S,5S)-5-formyl-4-hydroxy-2-(sulfooxymethyl)oxolan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid
CID 156617796
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R)-2-carboxy-4,6-dihydroxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R)-2-carboxy-4,6-dihydroxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (CID 91861735) is (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R)-2-carboxy-4,6-dihydroxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R)-2-carboxy-4,6-dihydroxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R)-2-carboxy-4,6-dihydroxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid is O=C(O)[C@H]1O[C@@H](O[C@H]2[C@H](OS(=O)(=O)O)[C@@H](NS(=O)(=O)O)[C@@H](O[C@H]3[C@H](O)[C@@H](OS(=O)(=O)O)C(O)O[C@H]3C(=O)O)O[C@@H]2COS(=O)(=O)O)[C@H](O)C(O)[C@@H]1O[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1NS(=O)(=O)O.
What is the InChIKey of (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R)-2-carboxy-4,6-dihydroxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?
The InChIKey is DBKAQMYZBRVMLJ-COMYMYPWSA-N. The full InChI is InChI=1S/C24H40N2O39S6/c27-7-3(1-55-68(43,44)45)57-22(5(8(7)28)25-66(37,38)39)61-14-9(29)10(30)24(63-18(14)20(34)35)60-12-4(2-56-69(46,47)48)58-23(6(26-67(40,41)42)13(12)64-70(49,50)51)62-15-11(31)16(65-71(52,53)54)21(36)59-17(15)19(32)33/h3-18,21-31,36H,1-2H2,(H,32,33)(H,34,35)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)/t3-,4-,5-,6-,7-,8-,9?,10-,11+,12-,13-,14+,15+,16-,17-,18+,21?,22-,23-,24-/m1/s1.
What are the key properties of (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R)-2-carboxy-4,6-dihydroxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?
(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R)-2-carboxy-4,6-dihydroxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 1172.96 g/mol, XLogP of -11.46, 22 rotatable bonds, 16 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R)-2-carboxy-4,6-dihydroxy-5-sulfooxyoxan-3-yl]oxy-5-(sulfoamino)-4-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 91861735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).