methyl (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-(benzoyloxymethyl)-4-phenylmethoxy-6-propan-2-yloxyoxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-4-phenylmethoxyoxane-2-carboxylate

C64H76N4O18 — CID 11468946

IUPACmethyl (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-(benzoyloxymethyl)-4-phenylmethoxy-6-propan-2-yloxyoxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-4-phenylmethoxyoxane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](NC(C)=O)[C@@H](OC(C)C)O[C@@H]2COC(=O)c2ccccc2)[C@H](OC(=O)C(C)(C)C)[C@@H](OCc2ccccc2)[C@@H]1O[C@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C64H76N4O18/c1-39(2)80-60-48(66-40(3)69)53(77-35-43-27-17-10-18-28-43)51(47(82-60)38-79-58(71)45-31-21-12-22-32-45)83-62-57(86-63(73)64(4,5)6)54(78-36-44-29-19-11-20-30-44)55(56(85-62)59(72)74-7)84-61-49(67-68-65)52(76-34-42-25-15-9-16-26-42)50(70)46(81-61)37-75-33-41-23-13-8-14-24-41/h8-32,39,46-57,60-62,70H,33-38H2,1-7H3,(H,66,69)/t46-,47-,48-,49-,50-,51-,52-,53-,54+,55+,56-,57-,60+,61-,62-/m1/s1
InChIKeyBMSHGDNJPSBLMN-WXLWPTAASA-N
MW1189.32 g/mol
LogP7.86
Rot. Bonds26

About methyl (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-(benzoyloxymethyl)-4-phenylmethoxy-6-propan-2-yloxyoxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-4-phenylmethoxyoxane-2-carboxylate

methyl (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-(benzoyloxymethyl)-4-phenylmethoxy-6-propan-2-yloxyoxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-4-phenylmethoxyoxane-2-carboxylate (PubChem CID 11468946) has the molecular formula C64H76N4O18 and a molecular weight of 1189.32 g/mol. Its IUPAC name is methyl (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-(benzoyloxymethyl)-4-phenylmethoxy-6-propan-2-yloxyoxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-4-phenylmethoxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-(benzoyloxymethyl)-4-phenylmethoxy-6-propan-2-yloxyoxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-4-phenylmethoxyoxane-2-carboxylate
PubChem CID11468946
Molecular FormulaC64H76N4O18
Molecular Weight1189.32 g/mol
Exact Mass1188.52
IUPAC Namemethyl (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-(benzoyloxymethyl)-4-phenylmethoxy-6-propan-2-yloxyoxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-4-phenylmethoxyoxane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](NC(C)=O)[C@@H](OC(C)C)O[C@@H]2COC(=O)c2ccccc2)[C@H](OC(=O)C(C)(C)C)[C@@H](OCc2ccccc2)[C@@H]1O[C@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C64H76N4O18/c1-39(2)80-60-48(66-40(3)69)53(77-35-43-27-17-10-18-28-43)51(47(82-60)38-79-58(71)45-31-21-12-22-32-45)83-62-57(86-63(73)64(4,5)6)54(78-36-44-29-19-11-20-30-44)55(56(85-62)59(72)74-7)84-61-49(67-68-65)52(76-34-42-25-15-9-16-26-42)50(70)46(81-61)37-75-33-41-23-13-8-14-24-41/h8-32,39,46-57,60-62,70H,33-38H2,1-7H3,(H,66,69)/t46-,47-,48-,49-,50-,51-,52-,53-,54+,55+,56-,57-,60+,61-,62-/m1/s1
InChIKeyBMSHGDNJPSBLMN-WXLWPTAASA-N
XLogP7.86
TPSA269.29 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds26
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001189.32
LogP ≤ 57.86
H-Bond Donors ≤ 52
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 methyl (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-(benzoyloxymethyl)-4-phenylmethoxy-6-propan-2-yloxyoxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-4-phenylmethoxyoxane-2-carboxylate with MolForge

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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)-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
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,4S,6R)-6-[(3R,4R,6S)-5-azido-6-[(3R,4R,6R)-6-[(3R,4R,6R)-5-azido-2-(benzoyloxymethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]oxy-4-benzoyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5R)-3-azido-6-(benzoyloxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 146029891
methyl (3S,4R,6R)-6-[(3S,4S,6S)-5-azido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-[(2R,4S,5S)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxyoxane-2-carboxylate
CID 91283766
[(2R,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 101147265
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
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
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 (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
[(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-benzoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-azido-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 102025990
methyl (2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxane-2-carboxylate
CID 11400280

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-(benzoyloxymethyl)-4-phenylmethoxy-6-propan-2-yloxyoxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-4-phenylmethoxyoxane-2-carboxylate?
The IUPAC name of methyl (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-(benzoyloxymethyl)-4-phenylmethoxy-6-propan-2-yloxyoxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-4-phenylmethoxyoxane-2-carboxylate (CID 11468946) is methyl (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-(benzoyloxymethyl)-4-phenylmethoxy-6-propan-2-yloxyoxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-4-phenylmethoxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-(benzoyloxymethyl)-4-phenylmethoxy-6-propan-2-yloxyoxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-4-phenylmethoxyoxane-2-carboxylate?
The canonical SMILES for methyl (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-(benzoyloxymethyl)-4-phenylmethoxy-6-propan-2-yloxyoxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-4-phenylmethoxyoxane-2-carboxylate is COC(=O)[C@@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](NC(C)=O)[C@@H](OC(C)C)O[C@@H]2COC(=O)c2ccccc2)[C@H](OC(=O)C(C)(C)C)[C@@H](OCc2ccccc2)[C@@H]1O[C@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-].
What is the InChIKey of methyl (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-(benzoyloxymethyl)-4-phenylmethoxy-6-propan-2-yloxyoxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-4-phenylmethoxyoxane-2-carboxylate?
The InChIKey is BMSHGDNJPSBLMN-WXLWPTAASA-N. The full InChI is InChI=1S/C64H76N4O18/c1-39(2)80-60-48(66-40(3)69)53(77-35-43-27-17-10-18-28-43)51(47(82-60)38-79-58(71)45-31-21-12-22-32-45)83-62-57(86-63(73)64(4,5)6)54(78-36-44-29-19-11-20-30-44)55(56(85-62)59(72)74-7)84-61-49(67-68-65)52(76-34-42-25-15-9-16-26-42)50(70)46(81-61)37-75-33-41-23-13-8-14-24-41/h8-32,39,46-57,60-62,70H,33-38H2,1-7H3,(H,66,69)/t46-,47-,48-,49-,50-,51-,52-,53-,54+,55+,56-,57-,60+,61-,62-/m1/s1.
What are the key properties of methyl (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-(benzoyloxymethyl)-4-phenylmethoxy-6-propan-2-yloxyoxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-4-phenylmethoxyoxane-2-carboxylate?
methyl (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-(benzoyloxymethyl)-4-phenylmethoxy-6-propan-2-yloxyoxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-4-phenylmethoxyoxane-2-carboxylate has a molecular weight of 1189.32 g/mol, XLogP of 7.86, 26 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-2-(benzoyloxymethyl)-4-phenylmethoxy-6-propan-2-yloxyoxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-4-phenylmethoxyoxane-2-carboxylate is sourced from PubChem (CID 11468946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).