(2R,3S,4R,5S,6R)-3-methoxy-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R,6R)-6-methoxy-4,5-disulfooxyoxan-3-yl]oxy-5-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R)-5-methoxy-3,4-disulfooxyoxan-2-yl]oxy-3,4-disulfooxyoxan-2-yl]oxy-4-sulfooxyoxan-3-yl]oxy-4,5-disulfooxyoxane-2-carboxylic acid

C29H48O50S9 — CID 71751490

IUPAC(2R,3S,4R,5S,6R)-3-methoxy-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R,6R)-6-methoxy-4,5-disulfooxyoxan-3-yl]oxy-5-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R)-5-methoxy-3,4-disulfooxyoxan-2-yl]oxy-3,4-disulfooxyoxan-2-yl]oxy-4-sulfooxyoxan-3-yl]oxy-4,5-disulfooxyoxane-2-carboxylic acid
SMILESCO[C@@H]1OC[C@@H](O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O[C@@H]4OC[C@@H](OC)[C@H](OS(=O)(=O)O)[C@H]4OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2O[C@@H]2O[C@@H](C(=O)O)[C@H](OC)[C@@H](OS(=O)(=O)O)[C@@H]2OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O
InChIInChI=1S/C29H48O50S9/c1-59-8-4-63-27(21(77-86(50,51)52)12(8)71-80(32,33)34)68-11-7-65-28(22(78-87(53,54)55)15(11)74-83(41,42)43)67-9-6-64-26(66-10-5-62-25(61-3)20(76-85(47,48)49)14(10)73-82(38,39)40)19(13(9)72-81(35,36)37)70-29-23(79-88(56,57)58)17(75-84(44,45)46)16(60-2)18(69-29)24(30)31/h8-23,25-29H,4-7H2,1-3H3,(H,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)/t8-,9-,10-,11-,12+,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23+,25-,26+,27+,28+,29+/m1/s1
InChIKeyOXOFHXPNTQSFHN-MJOTVJQESA-N
MW1485.26 g/mol
LogP-8.87
Rot. Bonds30

About (2R,3S,4R,5S,6R)-3-methoxy-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R,6R)-6-methoxy-4,5-disulfooxyoxan-3-yl]oxy-5-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R)-5-methoxy-3,4-disulfooxyoxan-2-yl]oxy-3,4-disulfooxyoxan-2-yl]oxy-4-sulfooxyoxan-3-yl]oxy-4,5-disulfooxyoxane-2-carboxylic acid

(2R,3S,4R,5S,6R)-3-methoxy-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R,6R)-6-methoxy-4,5-disulfooxyoxan-3-yl]oxy-5-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R)-5-methoxy-3,4-disulfooxyoxan-2-yl]oxy-3,4-disulfooxyoxan-2-yl]oxy-4-sulfooxyoxan-3-yl]oxy-4,5-disulfooxyoxane-2-carboxylic acid (PubChem CID 71751490) has the molecular formula C29H48O50S9 and a molecular weight of 1485.26 g/mol. Its IUPAC name is (2R,3S,4R,5S,6R)-3-methoxy-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R,6R)-6-methoxy-4,5-disulfooxyoxan-3-yl]oxy-5-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R)-5-methoxy-3,4-disulfooxyoxan-2-yl]oxy-3,4-disulfooxyoxan-2-yl]oxy-4-sulfooxyoxan-3-yl]oxy-4,5-disulfooxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,4R,5S,6R)-3-methoxy-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R,6R)-6-methoxy-4,5-disulfooxyoxan-3-yl]oxy-5-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R)-5-methoxy-3,4-disulfooxyoxan-2-yl]oxy-3,4-disulfooxyoxan-2-yl]oxy-4-sulfooxyoxan-3-yl]oxy-4,5-disulfooxyoxane-2-carboxylic acid
PubChem CID71751490
Molecular FormulaC29H48O50S9
Molecular Weight1485.26 g/mol
Exact Mass1483.87
IUPAC Name(2R,3S,4R,5S,6R)-3-methoxy-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R,6R)-6-methoxy-4,5-disulfooxyoxan-3-yl]oxy-5-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R)-5-methoxy-3,4-disulfooxyoxan-2-yl]oxy-3,4-disulfooxyoxan-2-yl]oxy-4-sulfooxyoxan-3-yl]oxy-4,5-disulfooxyoxane-2-carboxylic acid
SMILESCO[C@@H]1OC[C@@H](O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O[C@@H]4OC[C@@H](OC)[C@H](OS(=O)(=O)O)[C@H]4OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2O[C@@H]2O[C@@H](C(=O)O)[C@H](OC)[C@@H](OS(=O)(=O)O)[C@@H]2OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O
InChIInChI=1S/C29H48O50S9/c1-59-8-4-63-27(21(77-86(50,51)52)12(8)71-80(32,33)34)68-11-7-65-28(22(78-87(53,54)55)15(11)74-83(41,42)43)67-9-6-64-26(66-10-5-62-25(61-3)20(76-85(47,48)49)14(10)73-82(38,39)40)19(13(9)72-81(35,36)37)70-29-23(79-88(56,57)58)17(75-84(44,45)46)16(60-2)18(69-29)24(30)31/h8-23,25-29H,4-7H2,1-3H3,(H,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)/t8-,9-,10-,11-,12+,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23+,25-,26+,27+,28+,29+/m1/s1
InChIKeyOXOFHXPNTQSFHN-MJOTVJQESA-N
XLogP-8.87
TPSA720.46 Ų
H-Bond Donors10
H-Bond Acceptors40
Rotatable Bonds30
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001485.26
LogP ≤ 5-8.87
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5S,6R)-3-methoxy-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R,6R)-6-methoxy-4,5-disulfooxyoxan-3-yl]oxy-5-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R)-5-methoxy-3,4-disulfooxyoxan-2-yl]oxy-3,4-disulfooxyoxan-2-yl]oxy-4-sulfooxyoxan-3-yl]oxy-4,5-disulfooxyoxane-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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6R)-3-methoxy-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R,6R)-6-methoxy-4,5-disulfooxyoxan-3-yl]oxy-5-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R)-5-methoxy-3,4-disulfooxyoxan-2-yl]oxy-3,4-disulfooxyoxan-2-yl]oxy-4-sulfooxyoxan-3-yl]oxy-4,5-disulfooxyoxane-2-carboxylic acid?
The IUPAC name of (2R,3S,4R,5S,6R)-3-methoxy-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R,6R)-6-methoxy-4,5-disulfooxyoxan-3-yl]oxy-5-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R)-5-methoxy-3,4-disulfooxyoxan-2-yl]oxy-3,4-disulfooxyoxan-2-yl]oxy-4-sulfooxyoxan-3-yl]oxy-4,5-disulfooxyoxane-2-carboxylic acid (CID 71751490) is (2R,3S,4R,5S,6R)-3-methoxy-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R,6R)-6-methoxy-4,5-disulfooxyoxan-3-yl]oxy-5-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R)-5-methoxy-3,4-disulfooxyoxan-2-yl]oxy-3,4-disulfooxyoxan-2-yl]oxy-4-sulfooxyoxan-3-yl]oxy-4,5-disulfooxyoxane-2-carboxylic acid.
What is the SMILES notation for (2R,3S,4R,5S,6R)-3-methoxy-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R,6R)-6-methoxy-4,5-disulfooxyoxan-3-yl]oxy-5-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R)-5-methoxy-3,4-disulfooxyoxan-2-yl]oxy-3,4-disulfooxyoxan-2-yl]oxy-4-sulfooxyoxan-3-yl]oxy-4,5-disulfooxyoxane-2-carboxylic acid?
The canonical SMILES for (2R,3S,4R,5S,6R)-3-methoxy-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R,6R)-6-methoxy-4,5-disulfooxyoxan-3-yl]oxy-5-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R)-5-methoxy-3,4-disulfooxyoxan-2-yl]oxy-3,4-disulfooxyoxan-2-yl]oxy-4-sulfooxyoxan-3-yl]oxy-4,5-disulfooxyoxane-2-carboxylic acid is CO[C@@H]1OC[C@@H](O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O[C@@H]4OC[C@@H](OC)[C@H](OS(=O)(=O)O)[C@H]4OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]3OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2O[C@@H]2O[C@@H](C(=O)O)[C@H](OC)[C@@H](OS(=O)(=O)O)[C@@H]2OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O.
What is the InChIKey of (2R,3S,4R,5S,6R)-3-methoxy-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R,6R)-6-methoxy-4,5-disulfooxyoxan-3-yl]oxy-5-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R)-5-methoxy-3,4-disulfooxyoxan-2-yl]oxy-3,4-disulfooxyoxan-2-yl]oxy-4-sulfooxyoxan-3-yl]oxy-4,5-disulfooxyoxane-2-carboxylic acid?
The InChIKey is OXOFHXPNTQSFHN-MJOTVJQESA-N. The full InChI is InChI=1S/C29H48O50S9/c1-59-8-4-63-27(21(77-86(50,51)52)12(8)71-80(32,33)34)68-11-7-65-28(22(78-87(53,54)55)15(11)74-83(41,42)43)67-9-6-64-26(66-10-5-62-25(61-3)20(76-85(47,48)49)14(10)73-82(38,39)40)19(13(9)72-81(35,36)37)70-29-23(79-88(56,57)58)17(75-84(44,45)46)16(60-2)18(69-29)24(30)31/h8-23,25-29H,4-7H2,1-3H3,(H,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)/t8-,9-,10-,11-,12+,13+,14+,15+,16-,17-,18-,19-,20-,21-,22-,23+,25-,26+,27+,28+,29+/m1/s1.
What are the key properties of (2R,3S,4R,5S,6R)-3-methoxy-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R,6R)-6-methoxy-4,5-disulfooxyoxan-3-yl]oxy-5-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R)-5-methoxy-3,4-disulfooxyoxan-2-yl]oxy-3,4-disulfooxyoxan-2-yl]oxy-4-sulfooxyoxan-3-yl]oxy-4,5-disulfooxyoxane-2-carboxylic acid?
(2R,3S,4R,5S,6R)-3-methoxy-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R,6R)-6-methoxy-4,5-disulfooxyoxan-3-yl]oxy-5-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R)-5-methoxy-3,4-disulfooxyoxan-2-yl]oxy-3,4-disulfooxyoxan-2-yl]oxy-4-sulfooxyoxan-3-yl]oxy-4,5-disulfooxyoxane-2-carboxylic acid has a molecular weight of 1485.26 g/mol, XLogP of -8.87, 30 rotatable bonds, 10 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6R)-3-methoxy-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R,6R)-6-methoxy-4,5-disulfooxyoxan-3-yl]oxy-5-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R)-5-methoxy-3,4-disulfooxyoxan-2-yl]oxy-3,4-disulfooxyoxan-2-yl]oxy-4-sulfooxyoxan-3-yl]oxy-4,5-disulfooxyoxane-2-carboxylic acid is sourced from PubChem (CID 71751490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).