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

C36H50O25 — CID 71312877

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

[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4R,5S)-3-acetyloxy-5,6-dihydroxy-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate (PubChem CID 71312877) has the molecular formula C36H50O25 and a molecular weight of 882.77 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4R,5S)-3-acetyloxy-5,6-dihydroxy-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4R,5S)-3-acetyloxy-5,6-dihydroxy-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
• PubChem CID: 71312877
• Molecular Formula: C36H50O25
• Molecular Weight: 882.77 g/mol
• Exact Mass: 882.26
• IUPAC Name: [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4R,5S)-3-acetyloxy-5,6-dihydroxy-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](CO[C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)OC(O)[C@H]2O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C36H50O25/c1-13(37)48-10-23-27(52-16(4)40)30(54-18(6)42)32(56-20(8)44)35(59-23)50-12-22-26(51-15(3)39)29(25(46)34(47)58-22)61-36-33(57-21(9)45)31(55-19(7)43)28(53-17(5)41)24(60-36)11-49-14(2)38/h22-36,46-47H,10-12H2,1-9H3/t22-,23-,24+,25+,26-,27-,28+,29-,30+,31-,32+,33-,34?,35+,36+/m1/s1
• InChIKey: CBPYPXHPEOFWSS-GEVUGGJYSA-N
• XLogP: -2.44
• TPSA: 323.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.77
LogP ≤ 5	-2.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4R,5S)-3-acetyloxy-5,6-dihydroxy-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate (CID 71312877) is [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4R,5S)-3-acetyloxy-5,6-dihydroxy-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate.

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

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

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

The InChIKey is CBPYPXHPEOFWSS-GEVUGGJYSA-N. The full InChI is InChI=1S/C36H50O25/c1-13(37)48-10-23-27(52-16(4)40)30(54-18(6)42)32(56-20(8)44)35(59-23)50-12-22-26(51-15(3)39)29(25(46)34(47)58-22)61-36-33(57-21(9)45)31(55-19(7)43)28(53-17(5)41)24(60-36)11-49-14(2)38/h22-36,46-47H,10-12H2,1-9H3/t22-,23-,24+,25+,26-,27-,28+,29-,30+,31-,32+,33-,34?,35+,36+/m1/s1.

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

[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4R,5S)-3-acetyloxy-5,6-dihydroxy-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate has a molecular weight of 882.77 g/mol, XLogP of -2.44, 16 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4R,5S)-3-acetyloxy-5,6-dihydroxy-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 71312877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).