[(3S,6R)-2-[[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxymethyl]-6-[[(3S)-3-[[(2R,5R)-4-[[(2R,5R)-5-[[(2R,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-3-hydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-sulfooxyoxan-2-yl]methoxy]-3,5-dihydroxyoxan-4-yl] hydrogen sulfate

C39H68O43S5 — CID 91487357

About [(3S,6R)-2-[[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxymethyl]-6-[[(3S)-3-[[(2R,5R)-4-[[(2R,5R)-5-[[(2R,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-3-hydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-sulfooxyoxan-2-yl]methoxy]-3,5-dihydroxyoxan-4-yl] hydrogen sulfate

[(3S,6R)-2-[[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxymethyl]-6-[[(3S)-3-[[(2R,5R)-4-[[(2R,5R)-5-[[(2R,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-3-hydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-sulfooxyoxan-2-yl]methoxy]-3,5-dihydroxyoxan-4-yl] hydrogen sulfate (PubChem CID 91487357) has the molecular formula C39H68O43S5 and a molecular weight of 1385.27 g/mol. Its IUPAC name is [(3S,6R)-2-[[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxymethyl]-6-[[(3S)-3-[[(2R,5R)-4-[[(2R,5R)-5-[[(2R,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-3-hydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-sulfooxyoxan-2-yl]methoxy]-3,5-dihydroxyoxan-4-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(3S,6R)-2-[[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxymethyl]-6-[[(3S)-3-[[(2R,5R)-4-[[(2R,5R)-5-[[(2R,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-3-hydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-sulfooxyoxan-2-yl]methoxy]-3,5-dihydroxyoxan-4-yl] hydrogen sulfate
• PubChem CID: 91487357
• Molecular Formula: C39H68O43S5
• Molecular Weight: 1385.27 g/mol
• Exact Mass: 1384.17
• IUPAC Name: [(3S,6R)-2-[[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxymethyl]-6-[[(3S)-3-[[(2R,5R)-4-[[(2R,5R)-5-[[(2R,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-3-hydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-sulfooxyoxan-2-yl]methoxy]-3,5-dihydroxyoxan-4-yl] hydrogen sulfate
• SMILES: CC1O[C@@H](OC[C@@H]2C(C)O[C@@H](OCC3C(O)[C@H](OC[C@H]4C(CO[C@@H]5OC(CO[C@@H]6OC(CO)[C@H](O)C(OS(=O)(=O)O)C6O)[C@H](O)C(OS(=O)(=O)O)C5O)OCC(O)C4OS(=O)(=O)O)OC(CO)[C@@H]3O)C(O)C2OS(=O)(=O)O)C(O)C(OS(=O)(=O)O)[C@@H]1O
• InChI: InChI=1S/C39H68O43S5/c1-11-13(5-68-37-27(49)32(80-85(58,59)60)21(43)12(2)74-37)31(79-84(55,56)57)26(48)36(73-11)70-7-15-22(44)17(3-40)75-35(23(15)45)69-6-14-19(67-8-16(42)30(14)78-83(52,53)54)9-71-39-29(51)34(82-87(64,65)66)25(47)20(77-39)10-72-38-28(50)33(81-86(61,62)63)24(46)18(4-41)76-38/h11-51H,3-10H2,1-2H3,(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)/t11?,12?,13-,14+,15?,16?,17?,18?,19?,20?,21-,22-,23?,24+,25+,26?,27?,28?,29?,30?,31?,32?,33?,34?,35-,36-,37-,38-,39-/m1/s1
• InChIKey: XWXUQPSSYRGQDB-HRDBYSFRSA-N
• XLogP: -11.49
• TPSA: 662.29 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 38
• Rotatable Bonds: 27
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1385.27
LogP ≤ 5	-11.49
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-2-[[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxymethyl]-6-[[(3S)-3-[[(2R,5R)-4-[[(2R,5R)-5-[[(2R,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-3-hydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-sulfooxyoxan-2-yl]methoxy]-3,5-dihydroxyoxan-4-yl] hydrogen sulfate?

The IUPAC name of [(3S,6R)-2-[[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxymethyl]-6-[[(3S)-3-[[(2R,5R)-4-[[(2R,5R)-5-[[(2R,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-3-hydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-sulfooxyoxan-2-yl]methoxy]-3,5-dihydroxyoxan-4-yl] hydrogen sulfate (CID 91487357) is [(3S,6R)-2-[[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxymethyl]-6-[[(3S)-3-[[(2R,5R)-4-[[(2R,5R)-5-[[(2R,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-3-hydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-sulfooxyoxan-2-yl]methoxy]-3,5-dihydroxyoxan-4-yl] hydrogen sulfate.

What is the SMILES notation for [(3S,6R)-2-[[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxymethyl]-6-[[(3S)-3-[[(2R,5R)-4-[[(2R,5R)-5-[[(2R,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-3-hydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-sulfooxyoxan-2-yl]methoxy]-3,5-dihydroxyoxan-4-yl] hydrogen sulfate?

The canonical SMILES for [(3S,6R)-2-[[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxymethyl]-6-[[(3S)-3-[[(2R,5R)-4-[[(2R,5R)-5-[[(2R,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-3-hydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-sulfooxyoxan-2-yl]methoxy]-3,5-dihydroxyoxan-4-yl] hydrogen sulfate is CC1O[C@@H](OC[C@@H]2C(C)O[C@@H](OCC3C(O)[C@H](OC[C@H]4C(CO[C@@H]5OC(CO[C@@H]6OC(CO)[C@H](O)C(OS(=O)(=O)O)C6O)[C@H](O)C(OS(=O)(=O)O)C5O)OCC(O)C4OS(=O)(=O)O)OC(CO)[C@@H]3O)C(O)C2OS(=O)(=O)O)C(O)C(OS(=O)(=O)O)[C@@H]1O.

What is the InChIKey of [(3S,6R)-2-[[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxymethyl]-6-[[(3S)-3-[[(2R,5R)-4-[[(2R,5R)-5-[[(2R,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-3-hydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-sulfooxyoxan-2-yl]methoxy]-3,5-dihydroxyoxan-4-yl] hydrogen sulfate?

The InChIKey is XWXUQPSSYRGQDB-HRDBYSFRSA-N. The full InChI is InChI=1S/C39H68O43S5/c1-11-13(5-68-37-27(49)32(80-85(58,59)60)21(43)12(2)74-37)31(79-84(55,56)57)26(48)36(73-11)70-7-15-22(44)17(3-40)75-35(23(15)45)69-6-14-19(67-8-16(42)30(14)78-83(52,53)54)9-71-39-29(51)34(82-87(64,65)66)25(47)20(77-39)10-72-38-28(50)33(81-86(61,62)63)24(46)18(4-41)76-38/h11-51H,3-10H2,1-2H3,(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)/t11?,12?,13-,14+,15?,16?,17?,18?,19?,20?,21-,22-,23?,24+,25+,26?,27?,28?,29?,30?,31?,32?,33?,34?,35-,36-,37-,38-,39-/m1/s1.

What are the key properties of [(3S,6R)-2-[[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxymethyl]-6-[[(3S)-3-[[(2R,5R)-4-[[(2R,5R)-5-[[(2R,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-3-hydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-sulfooxyoxan-2-yl]methoxy]-3,5-dihydroxyoxan-4-yl] hydrogen sulfate?

[(3S,6R)-2-[[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxymethyl]-6-[[(3S)-3-[[(2R,5R)-4-[[(2R,5R)-5-[[(2R,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-3-hydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-sulfooxyoxan-2-yl]methoxy]-3,5-dihydroxyoxan-4-yl] hydrogen sulfate has a molecular weight of 1385.27 g/mol, XLogP of -11.49, 27 rotatable bonds, 17 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6R)-2-[[(2R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxymethyl]-6-[[(3S)-3-[[(2R,5R)-4-[[(2R,5R)-5-[[(2R,5R)-3,5-dihydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-3-hydroxy-6-methyl-4-sulfooxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-sulfooxyoxan-2-yl]methoxy]-3,5-dihydroxyoxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 91487357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).