methyl (3S,4R,6S)-5-acetyloxy-3-[(2R,4R,5S)-3-azido-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxane-2-carboxylate;methyl (3S,4R,6R)-5,6-diacetyloxy-3-[(2R,4S,5S)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxyoxane-2-carboxylate

C76H88N6O23 — CID 91305006

IUPACmethyl (3S,4R,6S)-5-acetyloxy-3-[(2R,4R,5S)-3-azido-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxane-2-carboxylate;methyl (3S,4R,6R)-5,6-diacetyloxy-3-[(2R,4S,5S)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxyoxane-2-carboxylate
SMILESCOC(=O)C1O[C@@H](C)C(OC(C)=O)[C@H](OCc2ccccc2)[C@@H]1O[C@H]1OC(COCc2ccccc2)[C@@H](C)[C@@H](OCc2ccccc2)C1N=[N+]=[N-].COC(=O)C1O[C@H](OC(C)=O)C(OC(C)=O)[C@H](OCc2ccccc2)[C@@H]1O[C@H]1OC(COCc2ccccc2)[C@@H](O)[C@@H](OCc2ccccc2)C1N=[N+]=[N-]
InChIInChI=1S/C38H43N3O13.C38H45N3O10/c1-23(42)50-35-32(49-21-27-17-11-6-12-18-27)33(34(36(45)46-3)54-38(35)51-24(2)43)53-37-29(40-41-39)31(48-20-26-15-9-5-10-16-26)30(44)28(52-37)22-47-19-25-13-7-4-8-14-25;1-24-30(23-45-20-27-14-8-5-9-15-27)50-38(31(40-41-39)32(24)46-21-28-16-10-6-11-17-28)51-35-34(47-22-29-18-12-7-13-19-29)33(49-26(3)42)25(2)48-36(35)37(43)44-4/h4-18,28-35,37-38,44H,19-22H2,1-3H3;5-19,24-25,30-36,38H,20-23H2,1-4H3/t28?,29?,30-,31+,32-,33+,34?,35?,37-,38+;24-,25+,30?,31?,32-,33?,34+,35+,36?,38-/m11/s1
InChIKeyFTVFODXPQTWKEV-PYFDGURGSA-N
MW1453.56 g/mol
LogP9.61
Rot. Bonds31

About methyl (3S,4R,6S)-5-acetyloxy-3-[(2R,4R,5S)-3-azido-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxane-2-carboxylate;methyl (3S,4R,6R)-5,6-diacetyloxy-3-[(2R,4S,5S)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxyoxane-2-carboxylate

methyl (3S,4R,6S)-5-acetyloxy-3-[(2R,4R,5S)-3-azido-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxane-2-carboxylate;methyl (3S,4R,6R)-5,6-diacetyloxy-3-[(2R,4S,5S)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxyoxane-2-carboxylate (PubChem CID 91305006) has the molecular formula C76H88N6O23 and a molecular weight of 1453.56 g/mol. Its IUPAC name is methyl (3S,4R,6S)-5-acetyloxy-3-[(2R,4R,5S)-3-azido-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxane-2-carboxylate;methyl (3S,4R,6R)-5,6-diacetyloxy-3-[(2R,4S,5S)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R,6S)-5-acetyloxy-3-[(2R,4R,5S)-3-azido-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxane-2-carboxylate;methyl (3S,4R,6R)-5,6-diacetyloxy-3-[(2R,4S,5S)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxyoxane-2-carboxylate
PubChem CID91305006
Molecular FormulaC76H88N6O23
Molecular Weight1453.56 g/mol
Exact Mass1452.59
IUPAC Namemethyl (3S,4R,6S)-5-acetyloxy-3-[(2R,4R,5S)-3-azido-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxane-2-carboxylate;methyl (3S,4R,6R)-5,6-diacetyloxy-3-[(2R,4S,5S)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxyoxane-2-carboxylate
SMILESCOC(=O)C1O[C@@H](C)C(OC(C)=O)[C@H](OCc2ccccc2)[C@@H]1O[C@H]1OC(COCc2ccccc2)[C@@H](C)[C@@H](OCc2ccccc2)C1N=[N+]=[N-].COC(=O)C1O[C@H](OC(C)=O)C(OC(C)=O)[C@H](OCc2ccccc2)[C@@H]1O[C@H]1OC(COCc2ccccc2)[C@@H](O)[C@@H](OCc2ccccc2)C1N=[N+]=[N-]
InChIInChI=1S/C38H43N3O13.C38H45N3O10/c1-23(42)50-35-32(49-21-27-17-11-6-12-18-27)33(34(36(45)46-3)54-38(35)51-24(2)43)53-37-29(40-41-39)31(48-20-26-15-9-5-10-16-26)30(44)28(52-37)22-47-19-25-13-7-4-8-14-25;1-24-30(23-45-20-27-14-8-5-9-15-27)50-38(31(40-41-39)32(24)46-21-28-16-10-6-11-17-28)51-35-34(47-22-29-18-12-7-13-19-29)33(49-26(3)42)25(2)48-36(35)37(43)44-4/h4-18,28-35,37-38,44H,19-22H2,1-3H3;5-19,24-25,30-36,38H,20-23H2,1-4H3/t28?,29?,30-,31+,32-,33+,34?,35?,37-,38+;24-,25+,30?,31?,32-,33?,34+,35+,36?,38-/m11/s1
InChIKeyFTVFODXPQTWKEV-PYFDGURGSA-N
XLogP9.61
TPSA360.01 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds31
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001453.56
LogP ≤ 59.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

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 methyl (3S,4R,6S)-5-acetyloxy-3-[(2R,4R,5S)-3-azido-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxane-2-carboxylate;methyl (3S,4R,6R)-5,6-diacetyloxy-3-[(2R,4S,5S)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxyoxane-2-carboxylate 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

methyl (2R,3S,4S,5R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-4-phenylmethoxy-6-propan-2-yloxyoxane-2-carboxylate
CID 101204852
methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate
CID 71484314
methyl (3R,4R,6R)-5-acetyloxy-3-[(2S,3S,5S)-3-azido-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethanimidoyloxy-4-phenylmethoxyoxane-2-carboxylate
CID 90708654
[(2S,5R,6S)-5-[(2R,4R,5S)-3-azido-5-hydroxy-4-methyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] benzoate
CID 161354385
(3R,4R,6R)-5-azido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 59621111
methyl (3S,4S,6R)-3-[(2R,4R,5R)-3-azido-6-ethyl-5-hydroxy-4-phenylmethoxyoxan-2-yl]oxy-4,5-dibenzoyloxy-6-phenylmethoxyoxane-2-carboxylate
CID 90949111
methyl (3S,4R,6R)-3-[(2R,4S,5S)-3-azido-6-ethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-[(3S,5S,6S)-5-azido-2-ethyl-4,6-dimethyloxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 89172691
methyl (2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3-azido-5-hydroxy-4-phenylmethoxyoxan-2-yl]oxy-6-pent-4-enoxy-4-phenylmethoxy-5-prop-2-enoxycarbonyloxyoxane-2-carboxylate
CID 101228849
methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylate
CID 122217992
methyl (2R,3S,6S)-3-[(2S,4R,5R)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylate
CID 59621088
[(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
methyl (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-azido-6-[(2R,3S,4S,5R,6R)-5-benzoyloxy-2-methoxycarbonyl-4-phenylmethoxy-6-propan-2-yloxyoxan-3-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxyoxane-2-carboxylate
CID 10855327

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R,6S)-5-acetyloxy-3-[(2R,4R,5S)-3-azido-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxane-2-carboxylate;methyl (3S,4R,6R)-5,6-diacetyloxy-3-[(2R,4S,5S)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxyoxane-2-carboxylate?
The IUPAC name of methyl (3S,4R,6S)-5-acetyloxy-3-[(2R,4R,5S)-3-azido-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxane-2-carboxylate;methyl (3S,4R,6R)-5,6-diacetyloxy-3-[(2R,4S,5S)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxyoxane-2-carboxylate (CID 91305006) is methyl (3S,4R,6S)-5-acetyloxy-3-[(2R,4R,5S)-3-azido-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxane-2-carboxylate;methyl (3S,4R,6R)-5,6-diacetyloxy-3-[(2R,4S,5S)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxyoxane-2-carboxylate.
What is the SMILES notation for methyl (3S,4R,6S)-5-acetyloxy-3-[(2R,4R,5S)-3-azido-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxane-2-carboxylate;methyl (3S,4R,6R)-5,6-diacetyloxy-3-[(2R,4S,5S)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxyoxane-2-carboxylate?
The canonical SMILES for methyl (3S,4R,6S)-5-acetyloxy-3-[(2R,4R,5S)-3-azido-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxane-2-carboxylate;methyl (3S,4R,6R)-5,6-diacetyloxy-3-[(2R,4S,5S)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxyoxane-2-carboxylate is COC(=O)C1O[C@@H](C)C(OC(C)=O)[C@H](OCc2ccccc2)[C@@H]1O[C@H]1OC(COCc2ccccc2)[C@@H](C)[C@@H](OCc2ccccc2)C1N=[N+]=[N-].COC(=O)C1O[C@H](OC(C)=O)C(OC(C)=O)[C@H](OCc2ccccc2)[C@@H]1O[C@H]1OC(COCc2ccccc2)[C@@H](O)[C@@H](OCc2ccccc2)C1N=[N+]=[N-].
What is the InChIKey of methyl (3S,4R,6S)-5-acetyloxy-3-[(2R,4R,5S)-3-azido-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxane-2-carboxylate;methyl (3S,4R,6R)-5,6-diacetyloxy-3-[(2R,4S,5S)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxyoxane-2-carboxylate?
The InChIKey is FTVFODXPQTWKEV-PYFDGURGSA-N. The full InChI is InChI=1S/C38H43N3O13.C38H45N3O10/c1-23(42)50-35-32(49-21-27-17-11-6-12-18-27)33(34(36(45)46-3)54-38(35)51-24(2)43)53-37-29(40-41-39)31(48-20-26-15-9-5-10-16-26)30(44)28(52-37)22-47-19-25-13-7-4-8-14-25;1-24-30(23-45-20-27-14-8-5-9-15-27)50-38(31(40-41-39)32(24)46-21-28-16-10-6-11-17-28)51-35-34(47-22-29-18-12-7-13-19-29)33(49-26(3)42)25(2)48-36(35)37(43)44-4/h4-18,28-35,37-38,44H,19-22H2,1-3H3;5-19,24-25,30-36,38H,20-23H2,1-4H3/t28?,29?,30-,31+,32-,33+,34?,35?,37-,38+;24-,25+,30?,31?,32-,33?,34+,35+,36?,38-/m11/s1.
What are the key properties of methyl (3S,4R,6S)-5-acetyloxy-3-[(2R,4R,5S)-3-azido-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxane-2-carboxylate;methyl (3S,4R,6R)-5,6-diacetyloxy-3-[(2R,4S,5S)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxyoxane-2-carboxylate?
methyl (3S,4R,6S)-5-acetyloxy-3-[(2R,4R,5S)-3-azido-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxane-2-carboxylate;methyl (3S,4R,6R)-5,6-diacetyloxy-3-[(2R,4S,5S)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxyoxane-2-carboxylate has a molecular weight of 1453.56 g/mol, XLogP of 9.61, 31 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R,6S)-5-acetyloxy-3-[(2R,4R,5S)-3-azido-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxane-2-carboxylate;methyl (3S,4R,6R)-5,6-diacetyloxy-3-[(2R,4S,5S)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxyoxane-2-carboxylate is sourced from PubChem (CID 91305006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).