[(3S,6R)-3,4,5-triacetyloxy-6-[[(3R,6S)-3,5-dihydroxy-6-methoxy-4-[(2S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate

C35H50O24 — CID 134837859

About [(3S,6R)-3,4,5-triacetyloxy-6-[[(3R,6S)-3,5-dihydroxy-6-methoxy-4-[(2S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate

[(3S,6R)-3,4,5-triacetyloxy-6-[[(3R,6S)-3,5-dihydroxy-6-methoxy-4-[(2S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate (PubChem CID 134837859) has the molecular formula C35H50O24 and a molecular weight of 854.76 g/mol. Its IUPAC name is [(3S,6R)-3,4,5-triacetyloxy-6-[[(3R,6S)-3,5-dihydroxy-6-methoxy-4-[(2S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3S,6R)-3,4,5-triacetyloxy-6-[[(3R,6S)-3,5-dihydroxy-6-methoxy-4-[(2S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
• PubChem CID: 134837859
• Molecular Formula: C35H50O24
• Molecular Weight: 854.76 g/mol
• Exact Mass: 854.27
• IUPAC Name: [(3S,6R)-3,4,5-triacetyloxy-6-[[(3R,6S)-3,5-dihydroxy-6-methoxy-4-[(2S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
• SMILES: CO[C@H]1OC(CO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)[C@@H](O)C(O[C@@H]2OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)C1O
• InChI: InChI=1S/C35H50O24/c1-13(36)47-11-22-26(50-15(3)38)29(52-17(5)40)31(54-19(7)42)34(57-22)49-10-21-24(44)28(25(45)33(46-9)56-21)59-35-32(55-20(8)43)30(53-18(6)41)27(51-16(4)39)23(58-35)12-48-14(2)37/h21-35,44-45H,10-12H2,1-9H3/t21?,22?,23?,24-,25?,26+,27-,28?,29?,30?,31?,32?,33+,34-,35+/m1/s1
• InChIKey: BQMHCOSIOSRUIA-BINBWJGTSA-N
• XLogP: -2.35
• TPSA: 306.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.76
LogP ≤ 5	-2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-3,4,5-triacetyloxy-6-[[(3R,6S)-3,5-dihydroxy-6-methoxy-4-[(2S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(3S,6R)-3,4,5-triacetyloxy-6-[[(3R,6S)-3,5-dihydroxy-6-methoxy-4-[(2S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate (CID 134837859) is [(3S,6R)-3,4,5-triacetyloxy-6-[[(3R,6S)-3,5-dihydroxy-6-methoxy-4-[(2S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(3S,6R)-3,4,5-triacetyloxy-6-[[(3R,6S)-3,5-dihydroxy-6-methoxy-4-[(2S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(3S,6R)-3,4,5-triacetyloxy-6-[[(3R,6S)-3,5-dihydroxy-6-methoxy-4-[(2S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate is CO[C@H]1OC(CO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)[C@@H](O)C(O[C@@H]2OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)C1O.

What is the InChIKey of [(3S,6R)-3,4,5-triacetyloxy-6-[[(3R,6S)-3,5-dihydroxy-6-methoxy-4-[(2S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate?

The InChIKey is BQMHCOSIOSRUIA-BINBWJGTSA-N. The full InChI is InChI=1S/C35H50O24/c1-13(36)47-11-22-26(50-15(3)38)29(52-17(5)40)31(54-19(7)42)34(57-22)49-10-21-24(44)28(25(45)33(46-9)56-21)59-35-32(55-20(8)43)30(53-18(6)41)27(51-16(4)39)23(58-35)12-48-14(2)37/h21-35,44-45H,10-12H2,1-9H3/t21?,22?,23?,24-,25?,26+,27-,28?,29?,30?,31?,32?,33+,34-,35+/m1/s1.

What are the key properties of [(3S,6R)-3,4,5-triacetyloxy-6-[[(3R,6S)-3,5-dihydroxy-6-methoxy-4-[(2S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate?

[(3S,6R)-3,4,5-triacetyloxy-6-[[(3R,6S)-3,5-dihydroxy-6-methoxy-4-[(2S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate has a molecular weight of 854.76 g/mol, XLogP of -2.35, 16 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6R)-3,4,5-triacetyloxy-6-[[(3R,6S)-3,5-dihydroxy-6-methoxy-4-[(2S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 134837859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).