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

C21H38O22S3 — CID 89101898

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

[(4R,5S)-3,4-dihydroxy-6-[(2S,3S)-4-hydroxy-6-[(4R,5S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfooxymethyl)oxan-3-yl]oxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-5-methyloxan-2-yl]methyl hydrogen sulfate (PubChem CID 89101898) has the molecular formula C21H38O22S3 and a molecular weight of 738.71 g/mol. Its IUPAC name is [(4R,5S)-3,4-dihydroxy-6-[(2S,3S)-4-hydroxy-6-[(4R,5S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfooxymethyl)oxan-3-yl]oxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-5-methyloxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

• Compound Name: [(4R,5S)-3,4-dihydroxy-6-[(2S,3S)-4-hydroxy-6-[(4R,5S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfooxymethyl)oxan-3-yl]oxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-5-methyloxan-2-yl]methyl hydrogen sulfate
• PubChem CID: 89101898
• Molecular Formula: C21H38O22S3
• Molecular Weight: 738.71 g/mol
• Exact Mass: 738.10
• IUPAC Name: [(4R,5S)-3,4-dihydroxy-6-[(2S,3S)-4-hydroxy-6-[(4R,5S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfooxymethyl)oxan-3-yl]oxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-5-methyloxan-2-yl]methyl hydrogen sulfate
• SMILES: COC1OC(COS(=O)(=O)O)C(OC2O[C@@H](C)[C@@H](OC3OC(COS(=O)(=O)O)C(O)[C@H](O)[C@@H]3C)C(O)C2OS(=O)(=O)O)[C@H](O)[C@@H]1C
• InChI: InChI=1S/C21H38O22S3/c1-7-12(22)14(24)10(5-36-44(26,27)28)39-20(7)41-16-9(3)38-21(18(15(16)25)43-46(32,33)34)42-17-11(6-37-45(29,30)31)40-19(35-4)8(2)13(17)23/h7-25H,5-6H2,1-4H3,(H,26,27,28)(H,29,30,31)(H,32,33,34)/t7-,8-,9-,10?,11?,12+,13+,14?,15?,16+,17?,18?,19?,20?,21?/m0/s1
• InChIKey: VXBGGSRGHGCPCR-LEYILFMRSA-N
• XLogP: -3.86
• TPSA: 327.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.71
LogP ≤ 5	-3.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(4R,5S)-3,4-dihydroxy-6-[(2S,3S)-4-hydroxy-6-[(4R,5S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfooxymethyl)oxan-3-yl]oxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-5-methyloxan-2-yl]methyl hydrogen sulfate (CID 89101898) is [(4R,5S)-3,4-dihydroxy-6-[(2S,3S)-4-hydroxy-6-[(4R,5S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfooxymethyl)oxan-3-yl]oxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-5-methyloxan-2-yl]methyl hydrogen sulfate.

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

The canonical SMILES for [(4R,5S)-3,4-dihydroxy-6-[(2S,3S)-4-hydroxy-6-[(4R,5S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfooxymethyl)oxan-3-yl]oxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-5-methyloxan-2-yl]methyl hydrogen sulfate is COC1OC(COS(=O)(=O)O)C(OC2O[C@@H](C)[C@@H](OC3OC(COS(=O)(=O)O)C(O)[C@H](O)[C@@H]3C)C(O)C2OS(=O)(=O)O)[C@H](O)[C@@H]1C.

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

The InChIKey is VXBGGSRGHGCPCR-LEYILFMRSA-N. The full InChI is InChI=1S/C21H38O22S3/c1-7-12(22)14(24)10(5-36-44(26,27)28)39-20(7)41-16-9(3)38-21(18(15(16)25)43-46(32,33)34)42-17-11(6-37-45(29,30)31)40-19(35-4)8(2)13(17)23/h7-25H,5-6H2,1-4H3,(H,26,27,28)(H,29,30,31)(H,32,33,34)/t7-,8-,9-,10?,11?,12+,13+,14?,15?,16+,17?,18?,19?,20?,21?/m0/s1.

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

[(4R,5S)-3,4-dihydroxy-6-[(2S,3S)-4-hydroxy-6-[(4R,5S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfooxymethyl)oxan-3-yl]oxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-5-methyloxan-2-yl]methyl hydrogen sulfate has a molecular weight of 738.71 g/mol, XLogP of -3.86, 13 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5S)-3,4-dihydroxy-6-[(2S,3S)-4-hydroxy-6-[(4R,5S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfooxymethyl)oxan-3-yl]oxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-5-methyloxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 89101898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).