[(3S,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(3,4-dicyanophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate

C34H38N2O17S — CID 134973440

IUPAC[(3S,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(3,4-dicyanophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](Sc2ccc(C#N)c(C#N)c2)C(OC(C)=O)C(OC(C)=O)[C@@H]1O[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C34H38N2O17S/c1-15(37)44-13-25-27(46-17(3)39)29(47-18(4)40)31(49-20(6)42)33(51-25)53-28-26(14-45-16(2)38)52-34(32(50-21(7)43)30(28)48-19(5)41)54-24-9-8-22(11-35)23(10-24)12-36/h8-10,25-34H,13-14H2,1-7H3/t25?,26?,27-,28+,29?,30?,31?,32?,33-,34-/m0/s1
InChIKeyPLUCEXIQEFVJJT-BLAAERJXSA-N
MW778.74 g/mol
LogP1.14
Rot. Bonds13

About [(3S,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(3,4-dicyanophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate

[(3S,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(3,4-dicyanophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 134973440) has the molecular formula C34H38N2O17S and a molecular weight of 778.74 g/mol. Its IUPAC name is [(3S,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(3,4-dicyanophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(3,4-dicyanophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
PubChem CID134973440
Molecular FormulaC34H38N2O17S
Molecular Weight778.74 g/mol
Exact Mass778.19
IUPAC Name[(3S,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(3,4-dicyanophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](Sc2ccc(C#N)c(C#N)c2)C(OC(C)=O)C(OC(C)=O)[C@@H]1O[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C34H38N2O17S/c1-15(37)44-13-25-27(46-17(3)39)29(47-18(4)40)31(49-20(6)42)33(51-25)53-28-26(14-45-16(2)38)52-34(32(50-21(7)43)30(28)48-19(5)41)54-24-9-8-22(11-35)23(10-24)12-36/h8-10,25-34H,13-14H2,1-7H3/t25?,26?,27-,28+,29?,30?,31?,32?,33-,34-/m0/s1
InChIKeyPLUCEXIQEFVJJT-BLAAERJXSA-N
XLogP1.14
TPSA259.37 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.74
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(3,4-dicyanophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(3S,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(3,4-dicyanophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate (CID 134973440) is [(3S,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(3,4-dicyanophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(3,4-dicyanophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(3,4-dicyanophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](Sc2ccc(C#N)c(C#N)c2)C(OC(C)=O)C(OC(C)=O)[C@@H]1O[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [(3S,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(3,4-dicyanophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is PLUCEXIQEFVJJT-BLAAERJXSA-N. The full InChI is InChI=1S/C34H38N2O17S/c1-15(37)44-13-25-27(46-17(3)39)29(47-18(4)40)31(49-20(6)42)33(51-25)53-28-26(14-45-16(2)38)52-34(32(50-21(7)43)30(28)48-19(5)41)54-24-9-8-22(11-35)23(10-24)12-36/h8-10,25-34H,13-14H2,1-7H3/t25?,26?,27-,28+,29?,30?,31?,32?,33-,34-/m0/s1.
What are the key properties of [(3S,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(3,4-dicyanophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?
[(3S,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(3,4-dicyanophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 778.74 g/mol, XLogP of 1.14, 13 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(3,4-dicyanophenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 134973440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).