[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[8-(4-phenyltriazol-1-yl)octoxy]oxan-2-yl]methyl acetate

C78H105N3O42 — CID 45103908

IUPAC[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[8-(4-phenyltriazol-1-yl)octoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@H](OC(C)=O)[C@@H](O[C@@H]3[C@H](OC(C)=O)[C@@H](O[C@@H]4[C@H](OC(C)=O)[C@@H](O[C@@H]5[C@@H](OCCCCCCCCn6cc(-c7ccccc7)nn6)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]5OC(C)=O)O[C@H](COC(C)=O)[C@H]4OC(C)=O)O[C@H](COC(C)=O)[C@H]3OC(C)=O)O[C@H](COC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C78H105N3O42/c1-36(82)99-31-54-59(104-41(6)87)64(109-46(11)92)69(74(115-54)98-29-25-20-18-17-19-24-28-81-30-53(79-80-81)52-26-22-21-23-27-52)123-78-73(114-51(16)97)68(63(108-45(10)91)58(119-78)35-103-40(5)86)122-77-72(113-50(15)96)67(62(107-44(9)90)57(118-77)34-102-39(4)85)121-76-71(112-49(14)95)66(61(106-43(8)89)56(117-76)33-101-38(3)84)120-75-70(111-48(13)94)65(110-47(12)93)60(105-42(7)88)55(116-75)32-100-37(2)83/h21-23,26-27,30,54-78H,17-20,24-25,28-29,31-35H2,1-16H3/t54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75-,76-,77-,78-/m1/s1
InChIKeyWHVUUFNHTYCCET-RHUXESQNSA-N
MW1756.68 g/mol
LogP1.53
Rot. Bonds40

About [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[8-(4-phenyltriazol-1-yl)octoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[8-(4-phenyltriazol-1-yl)octoxy]oxan-2-yl]methyl acetate (PubChem CID 45103908) has the molecular formula C78H105N3O42 and a molecular weight of 1756.68 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[8-(4-phenyltriazol-1-yl)octoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[8-(4-phenyltriazol-1-yl)octoxy]oxan-2-yl]methyl acetate
PubChem CID45103908
Molecular FormulaC78H105N3O42
Molecular Weight1756.68 g/mol
Exact Mass1755.62
IUPAC Name[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[8-(4-phenyltriazol-1-yl)octoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@H](OC(C)=O)[C@@H](O[C@@H]3[C@H](OC(C)=O)[C@@H](O[C@@H]4[C@H](OC(C)=O)[C@@H](O[C@@H]5[C@@H](OCCCCCCCCn6cc(-c7ccccc7)nn6)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]5OC(C)=O)O[C@H](COC(C)=O)[C@H]4OC(C)=O)O[C@H](COC(C)=O)[C@H]3OC(C)=O)O[C@H](COC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C78H105N3O42/c1-36(82)99-31-54-59(104-41(6)87)64(109-46(11)92)69(74(115-54)98-29-25-20-18-17-19-24-28-81-30-53(79-80-81)52-26-22-21-23-27-52)123-78-73(114-51(16)97)68(63(108-45(10)91)58(119-78)35-103-40(5)86)122-77-72(113-50(15)96)67(62(107-44(9)90)57(118-77)34-102-39(4)85)121-76-71(112-49(14)95)66(61(106-43(8)89)56(117-76)33-101-38(3)84)120-75-70(111-48(13)94)65(110-47(12)93)60(105-42(7)88)55(116-75)32-100-37(2)83/h21-23,26-27,30,54-78H,17-20,24-25,28-29,31-35H2,1-16H3/t54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75-,76-,77-,78-/m1/s1
InChIKeyWHVUUFNHTYCCET-RHUXESQNSA-N
XLogP1.53
TPSA543.81 Ų
H-Bond Donors
H-Bond Acceptors45
Rotatable Bonds40
Heavy Atoms123
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001756.68
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[8-(4-phenyltriazol-1-yl)octoxy]oxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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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
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-2-octoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxyoxan-2-yl]methyl acetate
CID 102251619
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropoxy]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102501496
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[2-(4-pyridin-2-yltriazol-1-yl)ethoxy]-2-[2-(4-pyridin-2-yltriazol-1-yl)ethoxymethyl]oxan-3-yl] acetate
CID 102277496
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(12-bromododecoxy)-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102078033
[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate
CID 122218192
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-aminopentoxy)oxan-2-yl]methyl acetate
CID 101189145
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,5S,6S)-2,3,5,6-tetraacetyloxy-4-phenylmethoxycyclohexyl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102152290
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-phenylmethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 23246983
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(4-phenylphenyl)triazol-1-yl]oxolan-2-yl]methyl acetate
CID 71623852
4-[(2R,4R,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,4S,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoic acid
CID 70899360

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[8-(4-phenyltriazol-1-yl)octoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[8-(4-phenyltriazol-1-yl)octoxy]oxan-2-yl]methyl acetate (CID 45103908) is [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[8-(4-phenyltriazol-1-yl)octoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[8-(4-phenyltriazol-1-yl)octoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[8-(4-phenyltriazol-1-yl)octoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@H](OC(C)=O)[C@@H](O[C@@H]3[C@H](OC(C)=O)[C@@H](O[C@@H]4[C@H](OC(C)=O)[C@@H](O[C@@H]5[C@@H](OCCCCCCCCn6cc(-c7ccccc7)nn6)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]5OC(C)=O)O[C@H](COC(C)=O)[C@H]4OC(C)=O)O[C@H](COC(C)=O)[C@H]3OC(C)=O)O[C@H](COC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[8-(4-phenyltriazol-1-yl)octoxy]oxan-2-yl]methyl acetate?
The InChIKey is WHVUUFNHTYCCET-RHUXESQNSA-N. The full InChI is InChI=1S/C78H105N3O42/c1-36(82)99-31-54-59(104-41(6)87)64(109-46(11)92)69(74(115-54)98-29-25-20-18-17-19-24-28-81-30-53(79-80-81)52-26-22-21-23-27-52)123-78-73(114-51(16)97)68(63(108-45(10)91)58(119-78)35-103-40(5)86)122-77-72(113-50(15)96)67(62(107-44(9)90)57(118-77)34-102-39(4)85)121-76-71(112-49(14)95)66(61(106-43(8)89)56(117-76)33-101-38(3)84)120-75-70(111-48(13)94)65(110-47(12)93)60(105-42(7)88)55(116-75)32-100-37(2)83/h21-23,26-27,30,54-78H,17-20,24-25,28-29,31-35H2,1-16H3/t54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75-,76-,77-,78-/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[8-(4-phenyltriazol-1-yl)octoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[8-(4-phenyltriazol-1-yl)octoxy]oxan-2-yl]methyl acetate has a molecular weight of 1756.68 g/mol, XLogP of 1.53, 40 rotatable bonds, 0 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[8-(4-phenyltriazol-1-yl)octoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 45103908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).