[(2R,3R,5R)-2-acetyloxy-5-[[(6R,8S,8aS)-6-[(3R,4R,6R)-4,5-dimethyl-6-oct-7-enoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-[(2S,4R,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-azido-3-methylcyclohexyl]methyl acetate

C75H95N3O17 — CID 58059626

IUPAC[(2R,3R,5R)-2-acetyloxy-5-[[(6R,8S,8aS)-6-[(3R,4R,6R)-4,5-dimethyl-6-oct-7-enoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-[(2S,4R,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-azido-3-methylcyclohexyl]methyl acetate
SMILESC=CCCCCCCO[C@@H]1OC(COCc2ccccc2)[C@H](O[C@@H]2OC3COC(c4ccccc4)O[C@@H]3[C@H](O[C@@H]3CC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C3N=[N+]=[N-])C2O[C@@H]2OC(C)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)C2OCc2ccccc2)[C@H](C)C1C
InChIInChI=1S/C75H95N3O17/c1-8-9-10-11-12-28-39-82-72-49(3)48(2)65(61(91-72)46-81-41-54-29-18-13-19-30-54)93-75-71(95-74-70(86-44-57-35-24-16-25-36-57)68(85-43-56-33-22-15-23-34-56)66(51(5)88-74)84-42-55-31-20-14-21-32-55)69(67-62(92-75)47-87-73(94-67)58-37-26-17-27-38-58)90-60-40-59(45-83-52(6)79)64(89-53(7)80)50(4)63(60)77-78-76/h8,13-27,29-38,48-51,59-75H,1,9-12,28,39-47H2,2-7H3/t48-,49?,50-,51?,59?,60-,61?,62?,63?,64-,65-,66+,67+,68-,69+,70?,71?,72-,73?,74+,75+/m1/s1
InChIKeyWXVCJPLWLLKRTE-PZECXZRASA-N
MW1310.59 g/mol
LogP13.05
Rot. Bonds32

About [(2R,3R,5R)-2-acetyloxy-5-[[(6R,8S,8aS)-6-[(3R,4R,6R)-4,5-dimethyl-6-oct-7-enoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-[(2S,4R,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-azido-3-methylcyclohexyl]methyl acetate

[(2R,3R,5R)-2-acetyloxy-5-[[(6R,8S,8aS)-6-[(3R,4R,6R)-4,5-dimethyl-6-oct-7-enoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-[(2S,4R,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-azido-3-methylcyclohexyl]methyl acetate (PubChem CID 58059626) has the molecular formula C75H95N3O17 and a molecular weight of 1310.59 g/mol. Its IUPAC name is [(2R,3R,5R)-2-acetyloxy-5-[[(6R,8S,8aS)-6-[(3R,4R,6R)-4,5-dimethyl-6-oct-7-enoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-[(2S,4R,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-azido-3-methylcyclohexyl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,5R)-2-acetyloxy-5-[[(6R,8S,8aS)-6-[(3R,4R,6R)-4,5-dimethyl-6-oct-7-enoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-[(2S,4R,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-azido-3-methylcyclohexyl]methyl acetate
PubChem CID58059626
Molecular FormulaC75H95N3O17
Molecular Weight1310.59 g/mol
Exact Mass1309.67
IUPAC Name[(2R,3R,5R)-2-acetyloxy-5-[[(6R,8S,8aS)-6-[(3R,4R,6R)-4,5-dimethyl-6-oct-7-enoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-[(2S,4R,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-azido-3-methylcyclohexyl]methyl acetate
SMILESC=CCCCCCCO[C@@H]1OC(COCc2ccccc2)[C@H](O[C@@H]2OC3COC(c4ccccc4)O[C@@H]3[C@H](O[C@@H]3CC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C3N=[N+]=[N-])C2O[C@@H]2OC(C)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)C2OCc2ccccc2)[C@H](C)C1C
InChIInChI=1S/C75H95N3O17/c1-8-9-10-11-12-28-39-82-72-49(3)48(2)65(61(91-72)46-81-41-54-29-18-13-19-30-54)93-75-71(95-74-70(86-44-57-35-24-16-25-36-57)68(85-43-56-33-22-15-23-34-56)66(51(5)88-74)84-42-55-31-20-14-21-32-55)69(67-62(92-75)47-87-73(94-67)58-37-26-17-27-38-58)90-60-40-59(45-83-52(6)79)64(89-53(7)80)50(4)63(60)77-78-76/h8,13-27,29-38,48-51,59-75H,1,9-12,28,39-47H2,2-7H3/t48-,49?,50-,51?,59?,60-,61?,62?,63?,64-,65-,66+,67+,68-,69+,70?,71?,72-,73?,74+,75+/m1/s1
InChIKeyWXVCJPLWLLKRTE-PZECXZRASA-N
XLogP13.05
TPSA221.35 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds32
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001310.59
LogP ≤ 513.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,3R,5R)-2-acetyloxy-5-[[(6R,8S,8aS)-6-[(3R,4R,6R)-4,5-dimethyl-6-oct-7-enoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-[(2S,4R,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-azido-3-methylcyclohexyl]methyl acetate with MolForge

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

Launch Full Analysis

Related Compounds

[(2R,3R,5S)-2-acetyloxy-5-[[(6R,8S,8aS)-6-[(3S,4R,6R)-4,5-dimethyl-6-oct-7-enoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-[(2S,4S,5R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-dimethylcyclohexyl]methyl acetate
CID 88554228
[(4aR,6S,7R,8S,8aS)-7-acetyloxy-6-[(2R,3S,4R,5R,6R)-6-[2-(2-azidoethoxy)ethoxy]-5-(1,3-dioxoisoindol-2-yl)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 100922794
(4aR,6S,7R,8R,8aR)-6-[(2R,3S,4R,5R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 10975220
[(2S,3S,4S,5R,6R)-5-[(2S,3S,4S,5R,6R)-5-[(2S,3S,4S,5R,6R)-5-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-[(2R,3R,4S,5S,6S)-6-[(2R,3R,4S,5S,6S)-6-[(2R,3R,4S,5S,6S)-6-[(2R,3R,4S,5S,6S)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 71763800
[(2R,3R,4S,5S,6R)-6-[[(2R,4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 50994797
[(2R,3S,4S,5R,6R)-6-[[(4aR,6S,7R,8R,8aR)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 10897516
(2R,4aR,6R,7S,8R,8aS)-7,8-diazido-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 54576381
[(2S,3R,4R,5S,6R)-5-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-azido-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-tert-butyl-dimethylsilane
CID 15606027
[6-[6-(2-azidoethoxy)-5-benzoyloxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 160614216
[(3S,4S,6R)-6-[[(6S,8R,8aR)-7-acetamido-6-(5-acetylsulfanylpentoxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate;[(3S,4S,6R)-6-[[(6S,8R,8aR)-7-acetamido-6-pent-4-enoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 162254169
[(2S,3S,5R)-2-[[(6S,8S,8aS)-8-methyl-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-4-azido-6,8-dioxabicyclo[3.2.1]octan-3-yl] acetate
CID 122532646
[(2S,3R,4R,5R,6R)-2-[(2R,3S,4S,5R,6S)-3-[(2R,3R,4S,5S,6R)-5-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-3-acetamido-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 101438834

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-2-acetyloxy-5-[[(6R,8S,8aS)-6-[(3R,4R,6R)-4,5-dimethyl-6-oct-7-enoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-[(2S,4R,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-azido-3-methylcyclohexyl]methyl acetate?
The IUPAC name of [(2R,3R,5R)-2-acetyloxy-5-[[(6R,8S,8aS)-6-[(3R,4R,6R)-4,5-dimethyl-6-oct-7-enoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-[(2S,4R,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-azido-3-methylcyclohexyl]methyl acetate (CID 58059626) is [(2R,3R,5R)-2-acetyloxy-5-[[(6R,8S,8aS)-6-[(3R,4R,6R)-4,5-dimethyl-6-oct-7-enoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-[(2S,4R,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-azido-3-methylcyclohexyl]methyl acetate.
What is the SMILES notation for [(2R,3R,5R)-2-acetyloxy-5-[[(6R,8S,8aS)-6-[(3R,4R,6R)-4,5-dimethyl-6-oct-7-enoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-[(2S,4R,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-azido-3-methylcyclohexyl]methyl acetate?
The canonical SMILES for [(2R,3R,5R)-2-acetyloxy-5-[[(6R,8S,8aS)-6-[(3R,4R,6R)-4,5-dimethyl-6-oct-7-enoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-[(2S,4R,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-azido-3-methylcyclohexyl]methyl acetate is C=CCCCCCCO[C@@H]1OC(COCc2ccccc2)[C@H](O[C@@H]2OC3COC(c4ccccc4)O[C@@H]3[C@H](O[C@@H]3CC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C3N=[N+]=[N-])C2O[C@@H]2OC(C)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)C2OCc2ccccc2)[C@H](C)C1C.
What is the InChIKey of [(2R,3R,5R)-2-acetyloxy-5-[[(6R,8S,8aS)-6-[(3R,4R,6R)-4,5-dimethyl-6-oct-7-enoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-[(2S,4R,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-azido-3-methylcyclohexyl]methyl acetate?
The InChIKey is WXVCJPLWLLKRTE-PZECXZRASA-N. The full InChI is InChI=1S/C75H95N3O17/c1-8-9-10-11-12-28-39-82-72-49(3)48(2)65(61(91-72)46-81-41-54-29-18-13-19-30-54)93-75-71(95-74-70(86-44-57-35-24-16-25-36-57)68(85-43-56-33-22-15-23-34-56)66(51(5)88-74)84-42-55-31-20-14-21-32-55)69(67-62(92-75)47-87-73(94-67)58-37-26-17-27-38-58)90-60-40-59(45-83-52(6)79)64(89-53(7)80)50(4)63(60)77-78-76/h8,13-27,29-38,48-51,59-75H,1,9-12,28,39-47H2,2-7H3/t48-,49?,50-,51?,59?,60-,61?,62?,63?,64-,65-,66+,67+,68-,69+,70?,71?,72-,73?,74+,75+/m1/s1.
What are the key properties of [(2R,3R,5R)-2-acetyloxy-5-[[(6R,8S,8aS)-6-[(3R,4R,6R)-4,5-dimethyl-6-oct-7-enoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-[(2S,4R,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-azido-3-methylcyclohexyl]methyl acetate?
[(2R,3R,5R)-2-acetyloxy-5-[[(6R,8S,8aS)-6-[(3R,4R,6R)-4,5-dimethyl-6-oct-7-enoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-[(2S,4R,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-azido-3-methylcyclohexyl]methyl acetate has a molecular weight of 1310.59 g/mol, XLogP of 13.05, 32 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5R)-2-acetyloxy-5-[[(6R,8S,8aS)-6-[(3R,4R,6R)-4,5-dimethyl-6-oct-7-enoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-[(2S,4R,5S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-azido-3-methylcyclohexyl]methyl acetate is sourced from PubChem (CID 58059626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).