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

C21H35O22S3-3 — CID 91404218

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

[(4R,5S)-3,4-dihydroxy-6-[(2S,3S,6S)-4-hydroxy-6-[(4R,5S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-methyl-5-sulfonatooxyoxan-3-yl]oxy-5-methyloxan-2-yl]methyl sulfate (PubChem CID 91404218) has the molecular formula C21H35O22S3-3 and a molecular weight of 735.69 g/mol. Its IUPAC name is [(4R,5S)-3,4-dihydroxy-6-[(2S,3S,6S)-4-hydroxy-6-[(4R,5S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-methyl-5-sulfonatooxyoxan-3-yl]oxy-5-methyloxan-2-yl]methyl sulfate.

Molecular Properties

• Compound Name: [(4R,5S)-3,4-dihydroxy-6-[(2S,3S,6S)-4-hydroxy-6-[(4R,5S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-methyl-5-sulfonatooxyoxan-3-yl]oxy-5-methyloxan-2-yl]methyl sulfate
• PubChem CID: 91404218
• Molecular Formula: C21H35O22S3-3
• Molecular Weight: 735.69 g/mol
• Exact Mass: 735.08
• IUPAC Name: [(4R,5S)-3,4-dihydroxy-6-[(2S,3S,6S)-4-hydroxy-6-[(4R,5S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-methyl-5-sulfonatooxyoxan-3-yl]oxy-5-methyloxan-2-yl]methyl sulfate
• SMILES: COC1OC(COS(=O)(=O)[O-])C(O[C@@H]2O[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)/p-3/t7-,8-,9-,10?,11?,12+,13+,14?,15?,16+,17?,18?,19?,20?,21-/m0/s1
• InChIKey: VXBGGSRGHGCPCR-FFQNZSFNSA-K
• XLogP: -4.89
• TPSA: 335.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.69
LogP ≤ 5	-4.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(4R,5S)-3,4-dihydroxy-6-[(2S,3S,6S)-4-hydroxy-6-[(4R,5S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-methyl-5-sulfonatooxyoxan-3-yl]oxy-5-methyloxan-2-yl]methyl sulfate (CID 91404218) is [(4R,5S)-3,4-dihydroxy-6-[(2S,3S,6S)-4-hydroxy-6-[(4R,5S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-methyl-5-sulfonatooxyoxan-3-yl]oxy-5-methyloxan-2-yl]methyl sulfate.

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

The canonical SMILES for [(4R,5S)-3,4-dihydroxy-6-[(2S,3S,6S)-4-hydroxy-6-[(4R,5S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-methyl-5-sulfonatooxyoxan-3-yl]oxy-5-methyloxan-2-yl]methyl sulfate is COC1OC(COS(=O)(=O)[O-])C(O[C@@H]2O[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,6S)-4-hydroxy-6-[(4R,5S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-methyl-5-sulfonatooxyoxan-3-yl]oxy-5-methyloxan-2-yl]methyl sulfate?

The InChIKey is VXBGGSRGHGCPCR-FFQNZSFNSA-K. 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)/p-3/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,6S)-4-hydroxy-6-[(4R,5S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-methyl-5-sulfonatooxyoxan-3-yl]oxy-5-methyloxan-2-yl]methyl sulfate?

[(4R,5S)-3,4-dihydroxy-6-[(2S,3S,6S)-4-hydroxy-6-[(4R,5S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-methyl-5-sulfonatooxyoxan-3-yl]oxy-5-methyloxan-2-yl]methyl sulfate has a molecular weight of 735.69 g/mol, XLogP of -4.89, 13 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5S)-3,4-dihydroxy-6-[(2S,3S,6S)-4-hydroxy-6-[(4R,5S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-methyl-5-sulfonatooxyoxan-3-yl]oxy-5-methyloxan-2-yl]methyl sulfate is sourced from PubChem (CID 91404218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).