[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-[(4-methoxyphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3,4-diacetyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate

C57H65Cl3N4O20 — CID 11389239

IUPAC[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-[(4-methoxyphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3,4-diacetyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate
SMILESCOc1ccc(COC[C@H]2O[C@@H](O[C@@H]3[C@@H](N=[N+]=[N-])[C@H](OC)O[C@@H]4CO[C@@H](c5ccccc5)O[C@@H]34)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(=O)OCC(Cl)(Cl)Cl)cc1
InChIInChI=1S/C57H65Cl3N4O20/c1-32(65)72-29-41-45(77-33(2)66)48(78-34(3)67)43(62-56(68)76-31-57(58,59)60)54(80-41)83-47-40(28-71-25-37-21-23-39(69-4)24-22-37)81-55(51(74-27-36-17-11-7-12-18-36)50(47)73-26-35-15-9-6-10-16-35)84-49-44(63-64-61)53(70-5)79-42-30-75-52(82-46(42)49)38-19-13-8-14-20-38/h6-24,40-55H,25-31H2,1-5H3,(H,62,68)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50+,51-,52-,53-,54+,55+/m1/s1
InChIKeyJIMJCNJTOMHIJM-BYQINPTISA-N
MW1232.51 g/mol
LogP7.66
Rot. Bonds24

About [(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-[(4-methoxyphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3,4-diacetyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-[(4-methoxyphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3,4-diacetyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate (PubChem CID 11389239) has the molecular formula C57H65Cl3N4O20 and a molecular weight of 1232.51 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-[(4-methoxyphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3,4-diacetyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-[(4-methoxyphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3,4-diacetyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate
PubChem CID11389239
Molecular FormulaC57H65Cl3N4O20
Molecular Weight1232.51 g/mol
Exact Mass1230.33
IUPAC Name[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-[(4-methoxyphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3,4-diacetyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate
SMILESCOc1ccc(COC[C@H]2O[C@@H](O[C@@H]3[C@@H](N=[N+]=[N-])[C@H](OC)O[C@@H]4CO[C@@H](c5ccccc5)O[C@@H]34)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(=O)OCC(Cl)(Cl)Cl)cc1
InChIInChI=1S/C57H65Cl3N4O20/c1-32(65)72-29-41-45(77-33(2)66)48(78-34(3)67)43(62-56(68)76-31-57(58,59)60)54(80-41)83-47-40(28-71-25-37-21-23-39(69-4)24-22-37)81-55(51(74-27-36-17-11-7-12-18-36)50(47)73-26-35-15-9-6-10-16-35)84-49-44(63-64-61)53(70-5)79-42-30-75-52(82-46(42)49)38-19-13-8-14-20-38/h6-24,40-55H,25-31H2,1-5H3,(H,62,68)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50+,51-,52-,53-,54+,55+/m1/s1
InChIKeyJIMJCNJTOMHIJM-BYQINPTISA-N
XLogP7.66
TPSA276.75 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001232.51
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-[(4-methoxyphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3,4-diacetyloxy-5-(2,2,2-trichloroethoxycarbonylamino)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.

Launch Full Analysis

Related Compounds

[(2R,3S,4R,5R)-3-[[(2R,4aR,6S,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(phenylmethoxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] acetate
CID 131632960
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3R,4S,5R,6R)-6-hydroxy-2-[(4-methoxyphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 171122306
[(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,3R,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-4-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 171122813
[(2R,3S,4R,5R,6R)-6-[[(4aR,6S,7R,8R,8aS)-6-[(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[3-(2-azidoethoxy)propoxymethoxy]-6-(bromomethyl)-5-phenylmethoxy-3-[(2,2,2-trichloroacetyl)amino]oxan-4-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-phenyl-7-[(2,2,2-trichloroacetyl)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-hydroxyoxan-2-yl]methyl acetate
CID 132543165
methyl (2S)-3-[(2S,3R,4R,5R,6R)-4-[[(2R,4aR,6R,7R,8R,8aS)-8-[(2S,3R,4R,5S,6R)-4-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3-azido-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-2-(phenylmethoxycarbonylamino)propanoate
CID 11297911
[(2R,3R,4S,5R,6R)-4-acetyloxy-6-[(2R,3R,4R,5R,6S)-5-azido-6-methoxy-2-(phenylmethoxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 102178956
[(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,4R,5R,6S)-3-[(3R,4R,5S,6R)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(phenylmethoxymethyl)-6-prop-2-enoxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] benzyl carbonate
CID 101497618
(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
[(2R,3S,4R,5R,6R)-4-acetyloxy-5-azido-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-phenylmethoxyoxan-2-yl]methyl acetate
CID 102082841
[(3S,4S,6R)-6-[[(6S,8R,8aR)-7-azido-2-phenyl-6-(2,2,2-trichloroethanimidoyl)oxy-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 59664247

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-[(4-methoxyphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3,4-diacetyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-[(4-methoxyphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3,4-diacetyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate (CID 11389239) is [(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-[(4-methoxyphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3,4-diacetyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-[(4-methoxyphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3,4-diacetyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-[(4-methoxyphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3,4-diacetyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate is COc1ccc(COC[C@H]2O[C@@H](O[C@@H]3[C@@H](N=[N+]=[N-])[C@H](OC)O[C@@H]4CO[C@@H](c5ccccc5)O[C@@H]34)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(=O)OCC(Cl)(Cl)Cl)cc1.
What is the InChIKey of [(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-[(4-methoxyphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3,4-diacetyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate?
The InChIKey is JIMJCNJTOMHIJM-BYQINPTISA-N. The full InChI is InChI=1S/C57H65Cl3N4O20/c1-32(65)72-29-41-45(77-33(2)66)48(78-34(3)67)43(62-56(68)76-31-57(58,59)60)54(80-41)83-47-40(28-71-25-37-21-23-39(69-4)24-22-37)81-55(51(74-27-36-17-11-7-12-18-36)50(47)73-26-35-15-9-6-10-16-35)84-49-44(63-64-61)53(70-5)79-42-30-75-52(82-46(42)49)38-19-13-8-14-20-38/h6-24,40-55H,25-31H2,1-5H3,(H,62,68)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50+,51-,52-,53-,54+,55+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-[(4-methoxyphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3,4-diacetyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-[(4-methoxyphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3,4-diacetyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate has a molecular weight of 1232.51 g/mol, XLogP of 7.66, 24 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[[(2R,4aR,6R,7R,8R,8aS)-7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-2-[(4-methoxyphenyl)methoxymethyl]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3,4-diacetyloxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 11389239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).