[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[2-[4-[[4-[(E)-1,2-diphenyl-2-[4-[[1-[2-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylethyl]triazol-4-yl]methoxy]phenyl]ethenyl]phenoxy]methyl]triazol-1-yl]ethylsulfanyl]oxan-2-yl]methyl acetate

C64H70N6O20S2 — CID 53348883

IUPAC[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[2-[4-[[4-[(E)-1,2-diphenyl-2-[4-[[1-[2-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylethyl]triazol-4-yl]methoxy]phenyl]ethenyl]phenoxy]methyl]triazol-1-yl]ethylsulfanyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](SCCn2cc(COc3ccc(/C(=C(\c4ccccc4)c4ccc(OCc5cn(CCS[C@H]6O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]6OC(C)=O)nn5)cc4)c4ccccc4)cc3)nn2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C64H70N6O20S2/c1-37(71)79-35-53-57(83-39(3)73)59(85-41(5)75)61(87-43(7)77)63(89-53)91-29-27-69-31-49(65-67-69)33-81-51-23-19-47(20-24-51)55(45-15-11-9-12-16-45)56(46-17-13-10-14-18-46)48-21-25-52(26-22-48)82-34-50-32-70(68-66-50)28-30-92-64-62(88-44(8)78)60(86-42(6)76)58(84-40(4)74)54(90-64)36-80-38(2)72/h9-26,31-32,53-54,57-64H,27-30,33-36H2,1-8H3/b56-55+/t53-,54-,57-,58-,59+,60+,61+,62+,63-,64-/m1/s1
InChIKeyCULAYVDYDBDHRR-JDVFMRQQSA-N
MW1307.42 g/mol
LogP6.67
Rot. Bonds28

About [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[2-[4-[[4-[(E)-1,2-diphenyl-2-[4-[[1-[2-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylethyl]triazol-4-yl]methoxy]phenyl]ethenyl]phenoxy]methyl]triazol-1-yl]ethylsulfanyl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[2-[4-[[4-[(E)-1,2-diphenyl-2-[4-[[1-[2-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylethyl]triazol-4-yl]methoxy]phenyl]ethenyl]phenoxy]methyl]triazol-1-yl]ethylsulfanyl]oxan-2-yl]methyl acetate (PubChem CID 53348883) has the molecular formula C64H70N6O20S2 and a molecular weight of 1307.42 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[2-[4-[[4-[(E)-1,2-diphenyl-2-[4-[[1-[2-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylethyl]triazol-4-yl]methoxy]phenyl]ethenyl]phenoxy]methyl]triazol-1-yl]ethylsulfanyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[2-[4-[[4-[(E)-1,2-diphenyl-2-[4-[[1-[2-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylethyl]triazol-4-yl]methoxy]phenyl]ethenyl]phenoxy]methyl]triazol-1-yl]ethylsulfanyl]oxan-2-yl]methyl acetate
PubChem CID53348883
Molecular FormulaC64H70N6O20S2
Molecular Weight1307.42 g/mol
Exact Mass1306.41
IUPAC Name[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[2-[4-[[4-[(E)-1,2-diphenyl-2-[4-[[1-[2-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylethyl]triazol-4-yl]methoxy]phenyl]ethenyl]phenoxy]methyl]triazol-1-yl]ethylsulfanyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](SCCn2cc(COc3ccc(/C(=C(\c4ccccc4)c4ccc(OCc5cn(CCS[C@H]6O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]6OC(C)=O)nn5)cc4)c4ccccc4)cc3)nn2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C64H70N6O20S2/c1-37(71)79-35-53-57(83-39(3)73)59(85-41(5)75)61(87-43(7)77)63(89-53)91-29-27-69-31-49(65-67-69)33-81-51-23-19-47(20-24-51)55(45-15-11-9-12-16-45)56(46-17-13-10-14-18-46)48-21-25-52(26-22-48)82-34-50-32-70(68-66-50)28-30-92-64-62(88-44(8)78)60(86-42(6)76)58(84-40(4)74)54(90-64)36-80-38(2)72/h9-26,31-32,53-54,57-64H,27-30,33-36H2,1-8H3/b56-55+/t53-,54-,57-,58-,59+,60+,61+,62+,63-,64-/m1/s1
InChIKeyCULAYVDYDBDHRR-JDVFMRQQSA-N
XLogP6.67
TPSA308.74 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds28
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001307.42
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[2-[4-[[4-[(E)-1,2-diphenyl-2-[4-[[1-[2-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylethyl]triazol-4-yl]methoxy]phenyl]ethenyl]phenoxy]methyl]triazol-1-yl]ethylsulfanyl]oxan-2-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(2-amino-2-oxoethyl)sulfanyloxan-2-yl]methyl acetate
CID 24893985
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[4-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]oxan-2-yl]methyl acetate
CID 101251823
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[10-[[26,27,28-tris[10-[4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]decoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]decyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate
CID 71763171
2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylacetic acid
CID 132577465
[(2R,3S,4R,5S,6S)-2-[[4-[[(2R,3R,4R,5S,6R)-4-acetyloxy-5-[(2R,3R,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3-methyloxan-2-yl]oxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxymethyl]triazol-1-yl]methyl]-3-benzoyloxy-5-methyl-6-[(1-methyltriazol-4-yl)methoxy]oxan-4-yl] benzoate
CID 175626798
3-[(2S,4R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoic acid
CID 172642177
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-propylsulfanyloxan-2-yl]methyl acetate
CID 14775957
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-bromoethylsulfanyl)oxan-2-yl]methyl acetate
CID 101341814
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[3-[4-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-1-ynyl]phenyl]prop-2-ynylsulfanyl]oxan-2-yl]methyl acetate
CID 101009940
[(3R,6R)-3,5-diacetyloxy-4-methyl-6-(2-phenylethylsulfanyl)oxan-2-yl]methyl acetate
CID 145129125
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]disulfanyl]oxan-2-yl]methyl acetate
CID 101409118

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[2-[4-[[4-[(E)-1,2-diphenyl-2-[4-[[1-[2-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylethyl]triazol-4-yl]methoxy]phenyl]ethenyl]phenoxy]methyl]triazol-1-yl]ethylsulfanyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[2-[4-[[4-[(E)-1,2-diphenyl-2-[4-[[1-[2-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylethyl]triazol-4-yl]methoxy]phenyl]ethenyl]phenoxy]methyl]triazol-1-yl]ethylsulfanyl]oxan-2-yl]methyl acetate (CID 53348883) is [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[2-[4-[[4-[(E)-1,2-diphenyl-2-[4-[[1-[2-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylethyl]triazol-4-yl]methoxy]phenyl]ethenyl]phenoxy]methyl]triazol-1-yl]ethylsulfanyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[2-[4-[[4-[(E)-1,2-diphenyl-2-[4-[[1-[2-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylethyl]triazol-4-yl]methoxy]phenyl]ethenyl]phenoxy]methyl]triazol-1-yl]ethylsulfanyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[2-[4-[[4-[(E)-1,2-diphenyl-2-[4-[[1-[2-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylethyl]triazol-4-yl]methoxy]phenyl]ethenyl]phenoxy]methyl]triazol-1-yl]ethylsulfanyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](SCCn2cc(COc3ccc(/C(=C(\c4ccccc4)c4ccc(OCc5cn(CCS[C@H]6O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]6OC(C)=O)nn5)cc4)c4ccccc4)cc3)nn2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[2-[4-[[4-[(E)-1,2-diphenyl-2-[4-[[1-[2-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylethyl]triazol-4-yl]methoxy]phenyl]ethenyl]phenoxy]methyl]triazol-1-yl]ethylsulfanyl]oxan-2-yl]methyl acetate?
The InChIKey is CULAYVDYDBDHRR-JDVFMRQQSA-N. The full InChI is InChI=1S/C64H70N6O20S2/c1-37(71)79-35-53-57(83-39(3)73)59(85-41(5)75)61(87-43(7)77)63(89-53)91-29-27-69-31-49(65-67-69)33-81-51-23-19-47(20-24-51)55(45-15-11-9-12-16-45)56(46-17-13-10-14-18-46)48-21-25-52(26-22-48)82-34-50-32-70(68-66-50)28-30-92-64-62(88-44(8)78)60(86-42(6)76)58(84-40(4)74)54(90-64)36-80-38(2)72/h9-26,31-32,53-54,57-64H,27-30,33-36H2,1-8H3/b56-55+/t53-,54-,57-,58-,59+,60+,61+,62+,63-,64-/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[2-[4-[[4-[(E)-1,2-diphenyl-2-[4-[[1-[2-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylethyl]triazol-4-yl]methoxy]phenyl]ethenyl]phenoxy]methyl]triazol-1-yl]ethylsulfanyl]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[2-[4-[[4-[(E)-1,2-diphenyl-2-[4-[[1-[2-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylethyl]triazol-4-yl]methoxy]phenyl]ethenyl]phenoxy]methyl]triazol-1-yl]ethylsulfanyl]oxan-2-yl]methyl acetate has a molecular weight of 1307.42 g/mol, XLogP of 6.67, 28 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[2-[4-[[4-[(E)-1,2-diphenyl-2-[4-[[1-[2-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylethyl]triazol-4-yl]methoxy]phenyl]ethenyl]phenoxy]methyl]triazol-1-yl]ethylsulfanyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 53348883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).