[(3R,6S)-6-[(3S,6S)-5-acetamido-2-(acetyloxymethyl)-6-(cyanomethylsulfanyl)-3-[(2S,3S,5R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxyoxan-4-yl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]methyl acetate

C35H52N2O16S — CID 118314840

IUPAC[(3R,6S)-6-[(3S,6S)-5-acetamido-2-(acetyloxymethyl)-6-(cyanomethylsulfanyl)-3-[(2S,3S,5R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxyoxan-4-yl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]methyl acetate
SMILESCC(=O)NC1C(O[C@@H]2OC(COC(C)=O)[C@H](C)C(C)C2OC(C)=O)[C@H](O[C@@H]2OC(C)[C@@H](C)C(OC(C)=O)[C@@H]2OC(C)=O)C(COC(C)=O)O[C@H]1SCC#N
InChIInChI=1S/C35H52N2O16S/c1-15-16(2)29(48-23(9)42)33(50-25(15)13-44-20(6)39)53-31-27(37-19(5)38)35(54-12-11-36)51-26(14-45-21(7)40)30(31)52-34-32(49-24(10)43)28(47-22(8)41)17(3)18(4)46-34/h15-18,25-35H,12-14H2,1-10H3,(H,37,38)/t15-,16?,17-,18?,25?,26?,27?,28?,29?,30-,31?,32+,33+,34+,35+/m1/s1
InChIKeyXSVQGAQMHIRMRT-VOZXUMKTSA-N
MW788.87 g/mol
LogP1.54
Rot. Bonds14

About [(3R,6S)-6-[(3S,6S)-5-acetamido-2-(acetyloxymethyl)-6-(cyanomethylsulfanyl)-3-[(2S,3S,5R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxyoxan-4-yl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]methyl acetate

[(3R,6S)-6-[(3S,6S)-5-acetamido-2-(acetyloxymethyl)-6-(cyanomethylsulfanyl)-3-[(2S,3S,5R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxyoxan-4-yl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]methyl acetate (PubChem CID 118314840) has the molecular formula C35H52N2O16S and a molecular weight of 788.87 g/mol. Its IUPAC name is [(3R,6S)-6-[(3S,6S)-5-acetamido-2-(acetyloxymethyl)-6-(cyanomethylsulfanyl)-3-[(2S,3S,5R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxyoxan-4-yl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,6S)-6-[(3S,6S)-5-acetamido-2-(acetyloxymethyl)-6-(cyanomethylsulfanyl)-3-[(2S,3S,5R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxyoxan-4-yl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]methyl acetate
PubChem CID118314840
Molecular FormulaC35H52N2O16S
Molecular Weight788.87 g/mol
Exact Mass788.30
IUPAC Name[(3R,6S)-6-[(3S,6S)-5-acetamido-2-(acetyloxymethyl)-6-(cyanomethylsulfanyl)-3-[(2S,3S,5R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxyoxan-4-yl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]methyl acetate
SMILESCC(=O)NC1C(O[C@@H]2OC(COC(C)=O)[C@H](C)C(C)C2OC(C)=O)[C@H](O[C@@H]2OC(C)[C@@H](C)C(OC(C)=O)[C@@H]2OC(C)=O)C(COC(C)=O)O[C@H]1SCC#N
InChIInChI=1S/C35H52N2O16S/c1-15-16(2)29(48-23(9)42)33(50-25(15)13-44-20(6)39)53-31-27(37-19(5)38)35(54-12-11-36)51-26(14-45-21(7)40)30(31)52-34-32(49-24(10)43)28(47-22(8)41)17(3)18(4)46-34/h15-18,25-35H,12-14H2,1-10H3,(H,37,38)/t15-,16?,17-,18?,25?,26?,27?,28?,29?,30-,31?,32+,33+,34+,35+/m1/s1
InChIKeyXSVQGAQMHIRMRT-VOZXUMKTSA-N
XLogP1.54
TPSA230.54 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.87
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(3R,6S)-6-[(3S,6S)-5-acetamido-2-(acetyloxymethyl)-6-(cyanomethylsulfanyl)-3-[(2S,3S,5R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxyoxan-4-yl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-(acetyloxymethyl)-6-(cyanomethylsulfanyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-tris[(4-methoxyphenyl)methoxy]-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 118306700
[3,5-diacetyloxy-6-(cyanomethylsulfanyl)-4-methyloxan-2-yl]methyl acetate
CID 59002366
[(2S,3R,6R)-6-[[(6S,8R,8aS)-7-acetamido-2,2-ditert-butyl-6-(cyanomethylsulfanyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-8-yl]oxy]-3,4-diacetyloxy-5-methyloxan-2-yl]methyl acetate
CID 160585343
[(3R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-prop-2-ynylsulfanyloxan-2-yl]methyl acetate
CID 176722795
[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6R)-5-acetyloxy-6-[(3S,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-4,6-dimethyloxan-3-yl]oxy-2-(acetyloxymethyl)-4-methyloxan-3-yl]oxy-3,4-dimethyloxan-2-yl]methyl acetate
CID 126550256
[(2R,3S,4R,5R)-5-acetamido-4,6-diacetyloxy-3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 139624318
[(2R,3S,4R,5R)-5-acetamido-4,6-diacetyloxy-3-[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 12900926
[(3R,4R,6S)-3-[(2S,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(3S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,6-dimethyl-4-[(2R,3S,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 91865992
[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-2-(acetyloxymethyl)-6-chlorooxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 169436527
[(2R,3S,4R,5R,6S)-5-acetamido-4-acetyloxy-6-[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 100984332
[(3R,6R)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-ethylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 70889340
[(2R,3S,4S,5S)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,6-diacetyloxyoxan-2-yl]methyl acetate
CID 71299525

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-6-[(3S,6S)-5-acetamido-2-(acetyloxymethyl)-6-(cyanomethylsulfanyl)-3-[(2S,3S,5R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxyoxan-4-yl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]methyl acetate?
The IUPAC name of [(3R,6S)-6-[(3S,6S)-5-acetamido-2-(acetyloxymethyl)-6-(cyanomethylsulfanyl)-3-[(2S,3S,5R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxyoxan-4-yl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]methyl acetate (CID 118314840) is [(3R,6S)-6-[(3S,6S)-5-acetamido-2-(acetyloxymethyl)-6-(cyanomethylsulfanyl)-3-[(2S,3S,5R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxyoxan-4-yl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,6S)-6-[(3S,6S)-5-acetamido-2-(acetyloxymethyl)-6-(cyanomethylsulfanyl)-3-[(2S,3S,5R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxyoxan-4-yl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,6S)-6-[(3S,6S)-5-acetamido-2-(acetyloxymethyl)-6-(cyanomethylsulfanyl)-3-[(2S,3S,5R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxyoxan-4-yl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]methyl acetate is CC(=O)NC1C(O[C@@H]2OC(COC(C)=O)[C@H](C)C(C)C2OC(C)=O)[C@H](O[C@@H]2OC(C)[C@@H](C)C(OC(C)=O)[C@@H]2OC(C)=O)C(COC(C)=O)O[C@H]1SCC#N.
What is the InChIKey of [(3R,6S)-6-[(3S,6S)-5-acetamido-2-(acetyloxymethyl)-6-(cyanomethylsulfanyl)-3-[(2S,3S,5R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxyoxan-4-yl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]methyl acetate?
The InChIKey is XSVQGAQMHIRMRT-VOZXUMKTSA-N. The full InChI is InChI=1S/C35H52N2O16S/c1-15-16(2)29(48-23(9)42)33(50-25(15)13-44-20(6)39)53-31-27(37-19(5)38)35(54-12-11-36)51-26(14-45-21(7)40)30(31)52-34-32(49-24(10)43)28(47-22(8)41)17(3)18(4)46-34/h15-18,25-35H,12-14H2,1-10H3,(H,37,38)/t15-,16?,17-,18?,25?,26?,27?,28?,29?,30-,31?,32+,33+,34+,35+/m1/s1.
What are the key properties of [(3R,6S)-6-[(3S,6S)-5-acetamido-2-(acetyloxymethyl)-6-(cyanomethylsulfanyl)-3-[(2S,3S,5R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxyoxan-4-yl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]methyl acetate?
[(3R,6S)-6-[(3S,6S)-5-acetamido-2-(acetyloxymethyl)-6-(cyanomethylsulfanyl)-3-[(2S,3S,5R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxyoxan-4-yl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]methyl acetate has a molecular weight of 788.87 g/mol, XLogP of 1.54, 14 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-6-[(3S,6S)-5-acetamido-2-(acetyloxymethyl)-6-(cyanomethylsulfanyl)-3-[(2S,3S,5R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxyoxan-4-yl]oxy-5-acetyloxy-3,4-dimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 118314840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).