[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]disulfanyl]phenyl]disulfanyl]oxan-2-yl]methyl acetate

C34H42O18S4 — CID 45101961

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]disulfanyl]phenyl]disulfanyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](SSc2cccc(SS[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C34H42O18S4/c1-15(35)43-13-25-27(45-17(3)37)29(47-19(5)39)31(49-21(7)41)33(51-25)55-53-23-10-9-11-24(12-23)54-56-34-32(50-22(8)42)30(48-20(6)40)28(46-18(4)38)26(52-34)14-44-16(2)36/h9-12,25-34H,13-14H2,1-8H3/t25-,26-,27-,28-,29+,30+,31-,32-,33+,34+/m1/s1
InChIKeyYFJCGFDSRZVGFR-CPDYKFRISA-N
MW866.96 g/mol
LogP3.33
Rot. Bonds16

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

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]disulfanyl]phenyl]disulfanyl]oxan-2-yl]methyl acetate (PubChem CID 45101961) has the molecular formula C34H42O18S4 and a molecular weight of 866.96 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]disulfanyl]phenyl]disulfanyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]disulfanyl]phenyl]disulfanyl]oxan-2-yl]methyl acetate
PubChem CID45101961
Molecular FormulaC34H42O18S4
Molecular Weight866.96 g/mol
Exact Mass866.13
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]disulfanyl]phenyl]disulfanyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](SSc2cccc(SS[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C34H42O18S4/c1-15(35)43-13-25-27(45-17(3)37)29(47-19(5)39)31(49-21(7)41)33(51-25)55-53-23-10-9-11-24(12-23)54-56-34-32(50-22(8)42)30(48-20(6)40)28(46-18(4)38)26(52-34)14-44-16(2)36/h9-12,25-34H,13-14H2,1-8H3/t25-,26-,27-,28-,29+,30+,31-,32-,33+,34+/m1/s1
InChIKeyYFJCGFDSRZVGFR-CPDYKFRISA-N
XLogP3.33
TPSA228.86 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.96
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]disulfanyl]phenyl]disulfanyl]oxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]disulfanyl]phenyl]disulfanyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]disulfanyl]phenyl]disulfanyl]oxan-2-yl]methyl acetate (CID 45101961) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]disulfanyl]phenyl]disulfanyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]disulfanyl]phenyl]disulfanyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]disulfanyl]phenyl]disulfanyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](SSc2cccc(SS[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]disulfanyl]phenyl]disulfanyl]oxan-2-yl]methyl acetate?
The InChIKey is YFJCGFDSRZVGFR-CPDYKFRISA-N. The full InChI is InChI=1S/C34H42O18S4/c1-15(35)43-13-25-27(45-17(3)37)29(47-19(5)39)31(49-21(7)41)33(51-25)55-53-23-10-9-11-24(12-23)54-56-34-32(50-22(8)42)30(48-20(6)40)28(46-18(4)38)26(52-34)14-44-16(2)36/h9-12,25-34H,13-14H2,1-8H3/t25-,26-,27-,28-,29+,30+,31-,32-,33+,34+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]disulfanyl]phenyl]disulfanyl]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]disulfanyl]phenyl]disulfanyl]oxan-2-yl]methyl acetate has a molecular weight of 866.96 g/mol, XLogP of 3.33, 16 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[3-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]disulfanyl]phenyl]disulfanyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 45101961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).