[(2R,3R,4S,5R,6S)-2-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate

C60H67N3O18 — CID 11170716

IUPAC[(2R,3R,4S,5R,6S)-2-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate
SMILESCO[C@H]1O[C@H](CO[C@@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](O[C@H]3O[C@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@@H]2N=[N+]=[N-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C60H67N3O18/c1-37(64)74-51-47(78-59(67-4)56(76-39(3)66)54(51)75-38(2)65)36-73-58-48(62-63-61)52(50-46(77-58)35-72-57(80-50)44-28-18-9-19-29-44)81-60-55(71-33-43-26-16-8-17-27-43)53(70-32-42-24-14-7-15-25-42)49(69-31-41-22-12-6-13-23-41)45(79-60)34-68-30-40-20-10-5-11-21-40/h5-29,45-60H,30-36H2,1-4H3/t45-,46-,47-,48+,49+,50-,51-,52-,53+,54+,55-,56-,57-,58-,59+,60-/m1/s1
InChIKeyZJGVTDGOKTZSBW-PCHDKAPDSA-N
MW1118.20 g/mol
LogP7.77
Rot. Bonds24

About [(2R,3R,4S,5R,6S)-2-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate

[(2R,3R,4S,5R,6S)-2-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate (PubChem CID 11170716) has the molecular formula C60H67N3O18 and a molecular weight of 1118.20 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-2-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-2-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate
PubChem CID11170716
Molecular FormulaC60H67N3O18
Molecular Weight1118.20 g/mol
Exact Mass1117.44
IUPAC Name[(2R,3R,4S,5R,6S)-2-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate
SMILESCO[C@H]1O[C@H](CO[C@@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](O[C@H]3O[C@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@@H]2N=[N+]=[N-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C60H67N3O18/c1-37(64)74-51-47(78-59(67-4)56(76-39(3)66)54(51)75-38(2)65)36-73-58-48(62-63-61)52(50-46(77-58)35-72-57(80-50)44-28-18-9-19-29-44)81-60-55(71-33-43-26-16-8-17-27-43)53(70-32-42-24-14-7-15-25-42)49(69-31-41-22-12-6-13-23-41)45(79-60)34-68-30-40-20-10-5-11-21-40/h5-29,45-60H,30-36H2,1-4H3/t45-,46-,47-,48+,49+,50-,51-,52-,53+,54+,55-,56-,57-,58-,59+,60-/m1/s1
InChIKeyZJGVTDGOKTZSBW-PCHDKAPDSA-N
XLogP7.77
TPSA238.42 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001118.20
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6S)-2-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] 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

D-Glucopyranose, 2-azido-2-deoxy-3,4-bis-o-(phenylmethyl)-1,6-diacetate
CID 12775727
(2R,4aS,6S,7R,8S,8aR)-7-azido-8-fluoro-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 134934195
(2R,4aS,6S,7S,8R,8aR)-7-azido-8-fluoro-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 134934464
[(1R,3R,7R,8R,9S,11R)-5-[2-[(1R,3R,7R,8R,9S,11R)-8-formyloxy-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-5-yl]propan-2-yl]-11-phenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl] formate
CID 49788385
(2R,3R,4R,5R,6S)-5-azido-6-[(2R,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-(2-trimethylsilylethoxy)oxan-3-yl]oxy-2-(phenylmethoxymethyl)oxane-3,4-diol
CID 15224253
2-(Azidomethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 15236003
5-Azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-[2,3,4,5-tetrakis(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxyoxan-3-ol
CID 58627433
(6S,8aS)-7-azido-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 134831994
(3r,4r,5s,6r)-2,4,5-Tris(benzyloxy)-6-((benzyloxy)methyl)tetrahydro-2h-pyran-3-amine hydrochloride
CID 162737026
(3R,4R,5S,6R)-3,4-diazido-2-[(2R,3R,4S,5S,6S)-2-(azidomethyl)-5-fluoro-6-methyl-4-phenylmethoxyoxan-3-yl]oxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxane
CID 60076959
N-[2-[[(4aR,6R,7R,8R,8aS)-7-acetamido-8-[(2R,3R,4S,5S,6R)-3-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]ethyl]-2,2,2-trifluoroacetamide
CID 88429398
[(2R,3R,4R,5S)-4-acetyloxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-3,5-diazido-6-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-4-fluoro-3,5-bis(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxy-3-[(2R,3R,4R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate
CID 137527292

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-2-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-2-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate (CID 11170716) is [(2R,3R,4S,5R,6S)-2-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-2-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-2-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate is CO[C@H]1O[C@H](CO[C@@H]2O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@H](O[C@H]3O[C@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@@H]2N=[N+]=[N-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-2-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate?
The InChIKey is ZJGVTDGOKTZSBW-PCHDKAPDSA-N. The full InChI is InChI=1S/C60H67N3O18/c1-37(64)74-51-47(78-59(67-4)56(76-39(3)66)54(51)75-38(2)65)36-73-58-48(62-63-61)52(50-46(77-58)35-72-57(80-50)44-28-18-9-19-29-44)81-60-55(71-33-43-26-16-8-17-27-43)53(70-32-42-24-14-7-15-25-42)49(69-31-41-22-12-6-13-23-41)45(79-60)34-68-30-40-20-10-5-11-21-40/h5-29,45-60H,30-36H2,1-4H3/t45-,46-,47-,48+,49+,50-,51-,52-,53+,54+,55-,56-,57-,58-,59+,60-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-2-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate?
[(2R,3R,4S,5R,6S)-2-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate has a molecular weight of 1118.20 g/mol, XLogP of 7.77, 24 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-2-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-8-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-4,5-diacetyloxy-6-methoxyoxan-3-yl] acetate is sourced from PubChem (CID 11170716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).