[(2S,3R,4R,5S,6S)-6-[(2S,3R,4R,5S,6S)-5-hydroxy-2-[(2R,3R,4R,5S,6S)-2-hydroxy-6-(hydroxymethyl)-3,5-dimethoxyoxan-4-yl]oxy-3-methoxy-6-methyloxan-4-yl]oxy-4-[(2R,4R,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-5-methoxy-2-methyloxan-3-yl] acetate

C31H54O18 — CID 91848370

About [(2S,3R,4R,5S,6S)-6-[(2S,3R,4R,5S,6S)-5-hydroxy-2-[(2R,3R,4R,5S,6S)-2-hydroxy-6-(hydroxymethyl)-3,5-dimethoxyoxan-4-yl]oxy-3-methoxy-6-methyloxan-4-yl]oxy-4-[(2R,4R,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-5-methoxy-2-methyloxan-3-yl] acetate

[(2S,3R,4R,5S,6S)-6-[(2S,3R,4R,5S,6S)-5-hydroxy-2-[(2R,3R,4R,5S,6S)-2-hydroxy-6-(hydroxymethyl)-3,5-dimethoxyoxan-4-yl]oxy-3-methoxy-6-methyloxan-4-yl]oxy-4-[(2R,4R,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-5-methoxy-2-methyloxan-3-yl] acetate (PubChem CID 91848370) has the molecular formula C31H54O18 and a molecular weight of 714.75 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-6-[(2S,3R,4R,5S,6S)-5-hydroxy-2-[(2R,3R,4R,5S,6S)-2-hydroxy-6-(hydroxymethyl)-3,5-dimethoxyoxan-4-yl]oxy-3-methoxy-6-methyloxan-4-yl]oxy-4-[(2R,4R,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-5-methoxy-2-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S,6S)-6-[(2S,3R,4R,5S,6S)-5-hydroxy-2-[(2R,3R,4R,5S,6S)-2-hydroxy-6-(hydroxymethyl)-3,5-dimethoxyoxan-4-yl]oxy-3-methoxy-6-methyloxan-4-yl]oxy-4-[(2R,4R,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-5-methoxy-2-methyloxan-3-yl] acetate
• PubChem CID: 91848370
• Molecular Formula: C31H54O18
• Molecular Weight: 714.75 g/mol
• Exact Mass: 714.33
• IUPAC Name: [(2S,3R,4R,5S,6S)-6-[(2S,3R,4R,5S,6S)-5-hydroxy-2-[(2R,3R,4R,5S,6S)-2-hydroxy-6-(hydroxymethyl)-3,5-dimethoxyoxan-4-yl]oxy-3-methoxy-6-methyloxan-4-yl]oxy-4-[(2R,4R,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-5-methoxy-2-methyloxan-3-yl] acetate
• SMILES: CO[C@@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@@H](OC)[C@H](O)O[C@@H](CO)[C@@H]3OC)[C@@H]2OC)O[C@@H](C)[C@@H](OC(C)=O)[C@H]1O[C@@H]1C[C@@H](O)[C@H](OC)[C@@H](C)O1
• InChI: InChI=1S/C31H54O18/c1-12-19(35)23(27(40-8)30(43-12)49-25-22(38-6)17(11-32)46-29(36)26(25)39-7)48-31-28(41-9)24(21(14(3)44-31)45-15(4)33)47-18-10-16(34)20(37-5)13(2)42-18/h12-14,16-32,34-36H,10-11H2,1-9H3/t12-,13+,14-,16+,17-,18+,19-,20+,21+,22-,23+,24+,25+,26+,27+,28-,29+,30-,31-/m0/s1
• InChIKey: LVWDWQGPRGSXMS-IGPRAIDHSA-N
• XLogP: -1.80
• TPSA: 217.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.75
LogP ≤ 5	-1.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-6-[(2S,3R,4R,5S,6S)-5-hydroxy-2-[(2R,3R,4R,5S,6S)-2-hydroxy-6-(hydroxymethyl)-3,5-dimethoxyoxan-4-yl]oxy-3-methoxy-6-methyloxan-4-yl]oxy-4-[(2R,4R,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-5-methoxy-2-methyloxan-3-yl] acetate?

The IUPAC name of [(2S,3R,4R,5S,6S)-6-[(2S,3R,4R,5S,6S)-5-hydroxy-2-[(2R,3R,4R,5S,6S)-2-hydroxy-6-(hydroxymethyl)-3,5-dimethoxyoxan-4-yl]oxy-3-methoxy-6-methyloxan-4-yl]oxy-4-[(2R,4R,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-5-methoxy-2-methyloxan-3-yl] acetate (CID 91848370) is [(2S,3R,4R,5S,6S)-6-[(2S,3R,4R,5S,6S)-5-hydroxy-2-[(2R,3R,4R,5S,6S)-2-hydroxy-6-(hydroxymethyl)-3,5-dimethoxyoxan-4-yl]oxy-3-methoxy-6-methyloxan-4-yl]oxy-4-[(2R,4R,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-5-methoxy-2-methyloxan-3-yl] acetate.

What is the SMILES notation for [(2S,3R,4R,5S,6S)-6-[(2S,3R,4R,5S,6S)-5-hydroxy-2-[(2R,3R,4R,5S,6S)-2-hydroxy-6-(hydroxymethyl)-3,5-dimethoxyoxan-4-yl]oxy-3-methoxy-6-methyloxan-4-yl]oxy-4-[(2R,4R,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-5-methoxy-2-methyloxan-3-yl] acetate?

The canonical SMILES for [(2S,3R,4R,5S,6S)-6-[(2S,3R,4R,5S,6S)-5-hydroxy-2-[(2R,3R,4R,5S,6S)-2-hydroxy-6-(hydroxymethyl)-3,5-dimethoxyoxan-4-yl]oxy-3-methoxy-6-methyloxan-4-yl]oxy-4-[(2R,4R,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-5-methoxy-2-methyloxan-3-yl] acetate is CO[C@@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@@H](OC)[C@H](O)O[C@@H](CO)[C@@H]3OC)[C@@H]2OC)O[C@@H](C)[C@@H](OC(C)=O)[C@H]1O[C@@H]1C[C@@H](O)[C@H](OC)[C@@H](C)O1.

What is the InChIKey of [(2S,3R,4R,5S,6S)-6-[(2S,3R,4R,5S,6S)-5-hydroxy-2-[(2R,3R,4R,5S,6S)-2-hydroxy-6-(hydroxymethyl)-3,5-dimethoxyoxan-4-yl]oxy-3-methoxy-6-methyloxan-4-yl]oxy-4-[(2R,4R,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-5-methoxy-2-methyloxan-3-yl] acetate?

The InChIKey is LVWDWQGPRGSXMS-IGPRAIDHSA-N. The full InChI is InChI=1S/C31H54O18/c1-12-19(35)23(27(40-8)30(43-12)49-25-22(38-6)17(11-32)46-29(36)26(25)39-7)48-31-28(41-9)24(21(14(3)44-31)45-15(4)33)47-18-10-16(34)20(37-5)13(2)42-18/h12-14,16-32,34-36H,10-11H2,1-9H3/t12-,13+,14-,16+,17-,18+,19-,20+,21+,22-,23+,24+,25+,26+,27+,28-,29+,30-,31-/m0/s1.

What are the key properties of [(2S,3R,4R,5S,6S)-6-[(2S,3R,4R,5S,6S)-5-hydroxy-2-[(2R,3R,4R,5S,6S)-2-hydroxy-6-(hydroxymethyl)-3,5-dimethoxyoxan-4-yl]oxy-3-methoxy-6-methyloxan-4-yl]oxy-4-[(2R,4R,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-5-methoxy-2-methyloxan-3-yl] acetate?

[(2S,3R,4R,5S,6S)-6-[(2S,3R,4R,5S,6S)-5-hydroxy-2-[(2R,3R,4R,5S,6S)-2-hydroxy-6-(hydroxymethyl)-3,5-dimethoxyoxan-4-yl]oxy-3-methoxy-6-methyloxan-4-yl]oxy-4-[(2R,4R,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-5-methoxy-2-methyloxan-3-yl] acetate has a molecular weight of 714.75 g/mol, XLogP of -1.80, 13 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S,6S)-6-[(2S,3R,4R,5S,6S)-5-hydroxy-2-[(2R,3R,4R,5S,6S)-2-hydroxy-6-(hydroxymethyl)-3,5-dimethoxyoxan-4-yl]oxy-3-methoxy-6-methyloxan-4-yl]oxy-4-[(2R,4R,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-5-methoxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 91848370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).