[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[[3-[4-[(2-methoxynaphthalen-1-yl)diazenyl]phenoxy]-5-[[4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate

C59H64N8O22 — CID 135031489

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[[3-[4-[(2-methoxynaphthalen-1-yl)diazenyl]phenoxy]-5-[[4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate
SMILESCOc1ccc2ccccc2c1/N=N/c1ccc(Oc2cc(Cn3cc(CO[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)nn3)cc(Cn3cc(CO[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)nn3)c2)cc1
InChIInChI=1S/C59H64N8O22/c1-31(68)77-29-49-52(81-33(3)70)54(83-35(5)72)56(85-37(7)74)58(88-49)79-27-43-25-66(64-61-43)23-39-20-40(22-46(21-39)87-45-17-15-42(16-18-45)60-63-51-47-13-11-10-12-41(47)14-19-48(51)76-9)24-67-26-44(62-65-67)28-80-59-57(86-38(8)75)55(84-36(6)73)53(82-34(4)71)50(89-59)30-78-32(2)69/h10-22,25-26,49-50,52-59H,23-24,27-30H2,1-9H3/b63-60+/t49-,50-,52-,53-,54+,55+,56-,57-,58-,59-/m1/s1
InChIKeyYYZAMRORZUJLDX-KOOLUDACSA-N
MW1237.19 g/mol
LogP5.54
Rot. Bonds25

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[[3-[4-[(2-methoxynaphthalen-1-yl)diazenyl]phenoxy]-5-[[4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[[3-[4-[(2-methoxynaphthalen-1-yl)diazenyl]phenoxy]-5-[[4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate (PubChem CID 135031489) has the molecular formula C59H64N8O22 and a molecular weight of 1237.19 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[[3-[4-[(2-methoxynaphthalen-1-yl)diazenyl]phenoxy]-5-[[4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[[3-[4-[(2-methoxynaphthalen-1-yl)diazenyl]phenoxy]-5-[[4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate
PubChem CID135031489
Molecular FormulaC59H64N8O22
Molecular Weight1237.19 g/mol
Exact Mass1236.41
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[[3-[4-[(2-methoxynaphthalen-1-yl)diazenyl]phenoxy]-5-[[4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate
SMILESCOc1ccc2ccccc2c1/N=N/c1ccc(Oc2cc(Cn3cc(CO[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)nn3)cc(Cn3cc(CO[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)nn3)c2)cc1
InChIInChI=1S/C59H64N8O22/c1-31(68)77-29-49-52(81-33(3)70)54(83-35(5)72)56(85-37(7)74)58(88-49)79-27-43-25-66(64-61-43)23-39-20-40(22-46(21-39)87-45-17-15-42(16-18-45)60-63-51-47-13-11-10-12-41(47)14-19-48(51)76-9)24-67-26-44(62-65-67)28-80-59-57(86-38(8)75)55(84-36(6)73)53(82-34(4)71)50(89-59)30-78-32(2)69/h10-22,25-26,49-50,52-59H,23-24,27-30H2,1-9H3/b63-60+/t49-,50-,52-,53-,54+,55+,56-,57-,58-,59-/m1/s1
InChIKeyYYZAMRORZUJLDX-KOOLUDACSA-N
XLogP5.54
TPSA351.92 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds25
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001237.19
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[[3-[4-[(2-methoxynaphthalen-1-yl)diazenyl]phenoxy]-5-[[4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(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
[(3R,6R)-3,4,5-triacetyloxy-6-[[1-[(1R)-2-(4-methoxyphenyl)cyclohex-2-en-1-yl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate
CID 138963998
methyl 3-[4-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]benzoate
CID 71497168
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 14350773
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124897625
[3,4,5-triacetyloxy-6-(2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 3744903
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-naphthalen-2-yloxyoxan-2-yl]methyl acetate
CID 42044613
ethyl 4-[4-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]benzoate
CID 71497303
[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[(1-phenylpyrazol-4-yl)methoxy]oxan-2-yl]methyl acetate
CID 78210278
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl acetate
CID 11988996

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[[3-[4-[(2-methoxynaphthalen-1-yl)diazenyl]phenoxy]-5-[[4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[[3-[4-[(2-methoxynaphthalen-1-yl)diazenyl]phenoxy]-5-[[4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate (CID 135031489) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[[3-[4-[(2-methoxynaphthalen-1-yl)diazenyl]phenoxy]-5-[[4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[[3-[4-[(2-methoxynaphthalen-1-yl)diazenyl]phenoxy]-5-[[4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[[3-[4-[(2-methoxynaphthalen-1-yl)diazenyl]phenoxy]-5-[[4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate is COc1ccc2ccccc2c1/N=N/c1ccc(Oc2cc(Cn3cc(CO[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)nn3)cc(Cn3cc(CO[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)nn3)c2)cc1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[[3-[4-[(2-methoxynaphthalen-1-yl)diazenyl]phenoxy]-5-[[4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate?
The InChIKey is YYZAMRORZUJLDX-KOOLUDACSA-N. The full InChI is InChI=1S/C59H64N8O22/c1-31(68)77-29-49-52(81-33(3)70)54(83-35(5)72)56(85-37(7)74)58(88-49)79-27-43-25-66(64-61-43)23-39-20-40(22-46(21-39)87-45-17-15-42(16-18-45)60-63-51-47-13-11-10-12-41(47)14-19-48(51)76-9)24-67-26-44(62-65-67)28-80-59-57(86-38(8)75)55(84-36(6)73)53(82-34(4)71)50(89-59)30-78-32(2)69/h10-22,25-26,49-50,52-59H,23-24,27-30H2,1-9H3/b63-60+/t49-,50-,52-,53-,54+,55+,56-,57-,58-,59-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[[3-[4-[(2-methoxynaphthalen-1-yl)diazenyl]phenoxy]-5-[[4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[[3-[4-[(2-methoxynaphthalen-1-yl)diazenyl]phenoxy]-5-[[4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate has a molecular weight of 1237.19 g/mol, XLogP of 5.54, 25 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[[3-[4-[(2-methoxynaphthalen-1-yl)diazenyl]phenoxy]-5-[[4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 135031489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).