[(3R,6S)-4-[(2S,5R)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(3S,6S)-6-[(2S,5R)-2-[(2R,5S)-3-[(2R,5R)-5-[(2R,5S)-4-[(2R,5S)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate

C58H98O63S6 — CID 22832898

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

[(3R,6S)-4-[(2S,5R)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(3S,6S)-6-[(2S,5R)-2-[(2R,5S)-3-[(2R,5R)-5-[(2R,5S)-4-[(2R,5S)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate (PubChem CID 22832898) has the molecular formula C58H98O63S6 and a molecular weight of 1995.76 g/mol. Its IUPAC name is [(3R,6S)-4-[(2S,5R)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(3S,6S)-6-[(2S,5R)-2-[(2R,5S)-3-[(2R,5R)-5-[(2R,5S)-4-[(2R,5S)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

• Compound Name: [(3R,6S)-4-[(2S,5R)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(3S,6S)-6-[(2S,5R)-2-[(2R,5S)-3-[(2R,5R)-5-[(2R,5S)-4-[(2R,5S)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate
• PubChem CID: 22832898
• Molecular Formula: C58H98O63S6
• Molecular Weight: 1995.76 g/mol
• Exact Mass: 1994.28
• IUPAC Name: [(3R,6S)-4-[(2S,5R)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(3S,6S)-6-[(2S,5R)-2-[(2R,5S)-3-[(2R,5R)-5-[(2R,5S)-4-[(2R,5S)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate
• SMILES: COC1C(O)[C@H](OC2C(O)[C@H](O[C@@H]3C(C)O[C@@H](OC4C(O)[C@H](OS(=O)(=O)O)CO[C@H]4O[C@H]4OC[C@H](OS(=O)(=O)O)C(O)C4O[C@H]4OC(C)[C@H](O[C@H]5OC(COS(=O)(=O)O)[C@H](O)C(O[C@H]6OC(COS(=O)(=O)O)[C@H](O)C(OC)C6O)C5O)C(O)C4O[C@H]4OC[C@H](O)C(O)C4O)C(O[C@@H]4OC[C@@H](O)C(O)C4O)C3O)OC(COS(=O)(=O)O)[C@H]2O)OC(COS(=O)(=O)O)[C@H]1O
• InChI: InChI=1S/C58H98O63S6/c1-13-39(111-53-37(75)43(27(65)19(109-53)11-103-124(83,84)85)113-51-35(73)41(95-3)25(63)17(107-51)9-101-122(77,78)79)33(71)47(115-49-31(69)23(61)15(59)5-97-49)57(105-13)117-45-29(67)21(120-126(89,90)91)7-99-55(45)119-56-46(30(68)22(8-100-56)121-127(92,93)94)118-58-48(116-50-32(70)24(62)16(60)6-98-50)34(72)40(14(2)106-58)112-54-38(76)44(28(66)20(110-54)12-104-125(86,87)88)114-52-36(74)42(96-4)26(64)18(108-52)10-102-123(80,81)82/h13-76H,5-12H2,1-4H3,(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)/t13?,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-,40+,41?,42?,43?,44?,45?,46?,47?,48?,49+,50-,51+,52-,53+,54-,55+,56-,57+,58-
• InChIKey: KJWYRJIUGYNCOB-BJZVGZJLSA-N
• XLogP: -17.92
• TPSA: 939.57 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 57
• Rotatable Bonds: 36
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1995.76
LogP ≤ 5	-17.92
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	57

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3R,6S)-4-[(2S,5R)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(3S,6S)-6-[(2S,5R)-2-[(2R,5S)-3-[(2R,5R)-5-[(2R,5S)-4-[(2R,5S)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate (CID 22832898) is [(3R,6S)-4-[(2S,5R)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(3S,6S)-6-[(2S,5R)-2-[(2R,5S)-3-[(2R,5R)-5-[(2R,5S)-4-[(2R,5S)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate.

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

The canonical SMILES for [(3R,6S)-4-[(2S,5R)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(3S,6S)-6-[(2S,5R)-2-[(2R,5S)-3-[(2R,5R)-5-[(2R,5S)-4-[(2R,5S)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate is COC1C(O)[C@H](OC2C(O)[C@H](O[C@@H]3C(C)O[C@@H](OC4C(O)[C@H](OS(=O)(=O)O)CO[C@H]4O[C@H]4OC[C@H](OS(=O)(=O)O)C(O)C4O[C@H]4OC(C)[C@H](O[C@H]5OC(COS(=O)(=O)O)[C@H](O)C(O[C@H]6OC(COS(=O)(=O)O)[C@H](O)C(OC)C6O)C5O)C(O)C4O[C@H]4OC[C@H](O)C(O)C4O)C(O[C@@H]4OC[C@@H](O)C(O)C4O)C3O)OC(COS(=O)(=O)O)[C@H]2O)OC(COS(=O)(=O)O)[C@H]1O.

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

The InChIKey is KJWYRJIUGYNCOB-BJZVGZJLSA-N. The full InChI is InChI=1S/C58H98O63S6/c1-13-39(111-53-37(75)43(27(65)19(109-53)11-103-124(83,84)85)113-51-35(73)41(95-3)25(63)17(107-51)9-101-122(77,78)79)33(71)47(115-49-31(69)23(61)15(59)5-97-49)57(105-13)117-45-29(67)21(120-126(89,90)91)7-99-55(45)119-56-46(30(68)22(8-100-56)121-127(92,93)94)118-58-48(116-50-32(70)24(62)16(60)6-98-50)34(72)40(14(2)106-58)112-54-38(76)44(28(66)20(110-54)12-104-125(86,87)88)114-52-36(74)42(96-4)26(64)18(108-52)10-102-123(80,81)82/h13-76H,5-12H2,1-4H3,(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)/t13?,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-,40+,41?,42?,43?,44?,45?,46?,47?,48?,49+,50-,51+,52-,53+,54-,55+,56-,57+,58-.

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

[(3R,6S)-4-[(2S,5R)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(3S,6S)-6-[(2S,5R)-2-[(2R,5S)-3-[(2R,5R)-5-[(2R,5S)-4-[(2R,5S)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate has a molecular weight of 1995.76 g/mol, XLogP of -17.92, 36 rotatable bonds, 24 hydrogen bond donors, and 57 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6S)-4-[(2S,5R)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(3S,6S)-6-[(2S,5R)-2-[(2R,5S)-3-[(2R,5R)-5-[(2R,5S)-4-[(2R,5S)-3,5-dihydroxy-4-methoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-methyl-5-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 22832898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).