[(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

C68H80Cl3NO22 — CID 171122813

IUPAC[(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
SMILESCOc1ccc(CO[C@H]2[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3NC(=O)OCC(Cl)(Cl)Cl)[C@@H](COCc3ccccc3)O[C@@H](O[C@H]3[C@H](OCc4ccccc4)[C@@H](OC(=O)C(C)(C)C)[C@H](O)O[C@@H]3COCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C68H80Cl3NO22/c1-41(73)82-39-52-54(87-42(2)74)57(88-43(3)75)53(72-66(78)86-40-68(69,70)71)63(90-52)92-56-51(38-81-33-45-22-14-9-15-23-45)91-64(61(85-35-47-26-18-11-19-27-47)59(56)84-36-48-28-30-49(79-7)31-29-48)93-55-50(37-80-32-44-20-12-8-13-21-44)89-62(76)60(94-65(77)67(4,5)6)58(55)83-34-46-24-16-10-17-25-46/h8-31,50-64,76H,32-40H2,1-7H3,(H,72,78)/t50-,51-,52-,53-,54+,55-,56+,57-,58+,59+,60-,61-,62-,63+,64+/m1/s1
InChIKeyFNWOVQWPBSGAOS-JAHKTHTBSA-N
MW1369.73 g/mol
LogP8.97
Rot. Bonds29

About [(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

[(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 (PubChem CID 171122813) has the molecular formula C68H80Cl3NO22 and a molecular weight of 1369.73 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID171122813
Molecular FormulaC68H80Cl3NO22
Molecular Weight1369.73 g/mol
Exact Mass1367.42
IUPAC Name[(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
SMILESCOc1ccc(CO[C@H]2[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3NC(=O)OCC(Cl)(Cl)Cl)[C@@H](COCc3ccccc3)O[C@@H](O[C@H]3[C@H](OCc4ccccc4)[C@@H](OC(=O)C(C)(C)C)[C@H](O)O[C@@H]3COCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C68H80Cl3NO22/c1-41(73)82-39-52-54(87-42(2)74)57(88-43(3)75)53(72-66(78)86-40-68(69,70)71)63(90-52)92-56-51(38-81-33-45-22-14-9-15-23-45)91-64(61(85-35-47-26-18-11-19-27-47)59(56)84-36-48-28-30-49(79-7)31-29-48)93-55-50(37-80-32-44-20-12-8-13-21-44)89-62(76)60(94-65(77)67(4,5)6)58(55)83-34-46-24-16-10-17-25-46/h8-31,50-64,76H,32-40H2,1-7H3,(H,72,78)/t50-,51-,52-,53-,54+,55-,56+,57-,58+,59+,60-,61-,62-,63+,64+/m1/s1
InChIKeyFNWOVQWPBSGAOS-JAHKTHTBSA-N
XLogP8.97
TPSA265.29 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds29
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001369.73
LogP ≤ 58.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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,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
[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[2-[(4-methoxyphenyl)methoxymethyl]-3-phenylmethoxy-2-(phenylmethoxymethyl)propoxy]-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 101272507
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6S)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 54129005
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(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-2-(4-methoxyphenoxy)-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 53355949
[(2R,3S,4S,5R,6R)-3-acetyloxy-6-[(2R,3S,4S,5R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11858571
[(2R,3S,4R,5R,6R)-6-[(1R,2R,3R,5R,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 177450937
methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxane-2-carboxylate
CID 10953039
[4-[3-acetamido-5-[4-[3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[5-acetamido-6-[3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-diacetyloxyoxan-2-yl]methyl acetate
CID 177416555
2,2,2-trichloroethyl N-[(3R,4R,5S,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]carbamate
CID 163299962
[2-[5-(2,2-dimethylpropanoyloxy)-6-[5-(2,2-dimethylpropanoyloxy)-6-hydroxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 59498645
[(2R,3S,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]oxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] acetate
CID 10920171

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc(CO[C@H]2[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3NC(=O)OCC(Cl)(Cl)Cl)[C@@H](COCc3ccccc3)O[C@@H](O[C@H]3[C@H](OCc4ccccc4)[C@@H](OC(=O)C(C)(C)C)[C@H](O)O[C@@H]3COCc3ccccc3)[C@@H]2OCc2ccccc2)cc1.
What is the InChIKey of [(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?
The InChIKey is FNWOVQWPBSGAOS-JAHKTHTBSA-N. The full InChI is InChI=1S/C68H80Cl3NO22/c1-41(73)82-39-52-54(87-42(2)74)57(88-43(3)75)53(72-66(78)86-40-68(69,70)71)63(90-52)92-56-51(38-81-33-45-22-14-9-15-23-45)91-64(61(85-35-47-26-18-11-19-27-47)59(56)84-36-48-28-30-49(79-7)31-29-48)93-55-50(37-80-32-44-20-12-8-13-21-44)89-62(76)60(94-65(77)67(4,5)6)58(55)83-34-46-24-16-10-17-25-46/h8-31,50-64,76H,32-40H2,1-7H3,(H,72,78)/t50-,51-,52-,53-,54+,55-,56+,57-,58+,59+,60-,61-,62-,63+,64+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1369.73 g/mol, XLogP of 8.97, 29 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 171122813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).