(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

C36H58O53S8 — CID 91857602

About (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

(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 (PubChem CID 91857602) has the molecular formula C36H58O53S8 and a molecular weight of 1595.34 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 91857602
• Molecular Formula: C36H58O53S8
• Molecular Weight: 1595.34 g/mol
• Exact Mass: 1593.96
• IUPAC Name: (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
• SMILES: CO[C@@H]1[C@@H](OS(=O)(=O)O)[C@H](O[C@H]2[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H](O[C@H]3[C@H](OC(C)=O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]4[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)C(O)O[C@@H]4CO)O[C@H]3C(=O)O)O[C@@H]2COS(=O)(=O)O)O[C@H](C(=O)O)[C@H]1O[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](OC)[C@H](OC)[C@H]1OC
• InChI: InChI=1S/C36H58O53S8/c1-9(38)74-20-19(24(31(41)42)83-36(28(20)88-96(62,63)64)78-14-10(6-37)75-32(43)25(86-94(56,57)58)21(14)84-92(50,51)52)81-34-29(89-97(65,66)67)22(85-93(53,54)55)15(12(77-34)8-73-91(47,48)49)79-35-27(87-95(59,60)61)17(70-4)18(23(82-35)30(39)40)80-33-26(71-5)16(69-3)13(68-2)11(76-33)7-72-90(44,45)46/h10-29,32-37,43H,6-8H2,1-5H3,(H,39,40)(H,41,42)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)/t10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26-,27-,28-,29-,32?,33-,34-,35-,36-/m1/s1
• InChIKey: NISLQLSNFKEDFI-RKTZCBFDSA-N
• XLogP: -9.94
• TPSA: 770.15 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 43
• Rotatable Bonds: 34
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1595.34
LogP ≤ 5	-9.94
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CO[C@@H]1[C@@H](OS(=O)(=O)O)[C@H](O[C@H]2[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@@H](O[C@H]3[C@H](OC(C)=O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]4[C@H](OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)C(O)O[C@@H]4CO)O[C@H]3C(=O)O)O[C@@H]2COS(=O)(=O)O)O[C@H](C(=O)O)[C@H]1O[C@H]1O[C@H](COS(=O)(=O)O)[C@@H](OC)[C@H](OC)[C@H]1OC.

What is the InChIKey of (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?

The InChIKey is NISLQLSNFKEDFI-RKTZCBFDSA-N. The full InChI is InChI=1S/C36H58O53S8/c1-9(38)74-20-19(24(31(41)42)83-36(28(20)88-96(62,63)64)78-14-10(6-37)75-32(43)25(86-94(56,57)58)21(14)84-92(50,51)52)81-34-29(89-97(65,66)67)22(85-93(53,54)55)15(12(77-34)8-73-91(47,48)49)79-35-27(87-95(59,60)61)17(70-4)18(23(82-35)30(39)40)80-33-26(71-5)16(69-3)13(68-2)11(76-33)7-72-90(44,45)46/h10-29,32-37,43H,6-8H2,1-5H3,(H,39,40)(H,41,42)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)/t10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24-,25-,26-,27-,28-,29-,32?,33-,34-,35-,36-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 1595.34 g/mol, XLogP of -9.94, 34 rotatable bonds, 12 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 91857602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).