[(2R,3S,4R,5R,6R)-5-azido-6-[(2S,3R,4S,5R,6R)-5-benzoyloxy-6-[5-[[4-(benzoyloxymethyl)phenyl]methoxycarbonyl-benzylamino]pentoxy]-4-phenylmethoxy-2-[tri(propan-2-yl)silyloxymethoxymethyl]oxan-3-yl]oxy-3-(4-oxopentanoyloxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate

C83H98N4O19Si — CID 71812359

IUPAC[(2R,3S,4R,5R,6R)-5-azido-6-[(2S,3R,4S,5R,6R)-5-benzoyloxy-6-[5-[[4-(benzoyloxymethyl)phenyl]methoxycarbonyl-benzylamino]pentoxy]-4-phenylmethoxy-2-[tri(propan-2-yl)silyloxymethoxymethyl]oxan-3-yl]oxy-3-(4-oxopentanoyloxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate
SMILESCC(=O)CCC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@@H](N=[N+]=[N-])[C@@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OCCCCCN(Cc3ccccc3)C(=O)OCc3ccc(COC(=O)c4ccccc4)cc3)O[C@H]2COCO[Si](C(C)C)(C(C)C)C(C)C)O[C@@H]1COC(=O)c1ccccc1
InChIInChI=1S/C83H98N4O19Si/c1-57(2)107(58(3)4,59(5)6)101-56-94-54-69-74(106-81-72(85-86-84)75(96-50-62-31-17-9-18-32-62)73(104-71(89)46-41-60(7)88)70(102-81)55-99-79(91)67-37-23-12-24-38-67)76(97-51-63-33-19-10-20-34-63)77(105-80(92)68-39-25-13-26-40-68)82(103-69)95-48-28-14-27-47-87(49-61-29-15-8-16-30-61)83(93)100-53-65-44-42-64(43-45-65)52-98-78(90)66-35-21-11-22-36-66/h8-13,15-26,29-40,42-45,57-59,69-70,72-77,81-82H,14,27-28,41,46-56H2,1-7H3/t69-,70+,72+,73+,74+,75+,76-,77+,81+,82+/m0/s1
InChIKeyVKCHXDXVHNWABA-BOORCAMTSA-N
MW1483.79 g/mol
LogP15.58
Rot. Bonds40

About [(2R,3S,4R,5R,6R)-5-azido-6-[(2S,3R,4S,5R,6R)-5-benzoyloxy-6-[5-[[4-(benzoyloxymethyl)phenyl]methoxycarbonyl-benzylamino]pentoxy]-4-phenylmethoxy-2-[tri(propan-2-yl)silyloxymethoxymethyl]oxan-3-yl]oxy-3-(4-oxopentanoyloxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate

[(2R,3S,4R,5R,6R)-5-azido-6-[(2S,3R,4S,5R,6R)-5-benzoyloxy-6-[5-[[4-(benzoyloxymethyl)phenyl]methoxycarbonyl-benzylamino]pentoxy]-4-phenylmethoxy-2-[tri(propan-2-yl)silyloxymethoxymethyl]oxan-3-yl]oxy-3-(4-oxopentanoyloxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate (PubChem CID 71812359) has the molecular formula C83H98N4O19Si and a molecular weight of 1483.79 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-azido-6-[(2S,3R,4S,5R,6R)-5-benzoyloxy-6-[5-[[4-(benzoyloxymethyl)phenyl]methoxycarbonyl-benzylamino]pentoxy]-4-phenylmethoxy-2-[tri(propan-2-yl)silyloxymethoxymethyl]oxan-3-yl]oxy-3-(4-oxopentanoyloxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-5-azido-6-[(2S,3R,4S,5R,6R)-5-benzoyloxy-6-[5-[[4-(benzoyloxymethyl)phenyl]methoxycarbonyl-benzylamino]pentoxy]-4-phenylmethoxy-2-[tri(propan-2-yl)silyloxymethoxymethyl]oxan-3-yl]oxy-3-(4-oxopentanoyloxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate
PubChem CID71812359
Molecular FormulaC83H98N4O19Si
Molecular Weight1483.79 g/mol
Exact Mass1482.66
IUPAC Name[(2R,3S,4R,5R,6R)-5-azido-6-[(2S,3R,4S,5R,6R)-5-benzoyloxy-6-[5-[[4-(benzoyloxymethyl)phenyl]methoxycarbonyl-benzylamino]pentoxy]-4-phenylmethoxy-2-[tri(propan-2-yl)silyloxymethoxymethyl]oxan-3-yl]oxy-3-(4-oxopentanoyloxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate
SMILESCC(=O)CCC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@@H](N=[N+]=[N-])[C@@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OCCCCCN(Cc3ccccc3)C(=O)OCc3ccc(COC(=O)c4ccccc4)cc3)O[C@H]2COCO[Si](C(C)C)(C(C)C)C(C)C)O[C@@H]1COC(=O)c1ccccc1
InChIInChI=1S/C83H98N4O19Si/c1-57(2)107(58(3)4,59(5)6)101-56-94-54-69-74(106-81-72(85-86-84)75(96-50-62-31-17-9-18-32-62)73(104-71(89)46-41-60(7)88)70(102-81)55-99-79(91)67-37-23-12-24-38-67)76(97-51-63-33-19-10-20-34-63)77(105-80(92)68-39-25-13-26-40-68)82(103-69)95-48-28-14-27-47-87(49-61-29-15-8-16-30-61)83(93)100-53-65-44-42-64(43-45-65)52-98-78(90)66-35-21-11-22-36-66/h8-13,15-26,29-40,42-45,57-59,69-70,72-77,81-82H,14,27-28,41,46-56H2,1-7H3/t69-,70+,72+,73+,74+,75+,76-,77+,81+,82+/m0/s1
InChIKeyVKCHXDXVHNWABA-BOORCAMTSA-N
XLogP15.58
TPSA274.41 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds40
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001483.79
LogP ≤ 515.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R,6R)-5-azido-6-[(2S,3R,4S,5R,6R)-5-benzoyloxy-6-[5-[[4-(benzoyloxymethyl)phenyl]methoxycarbonyl-benzylamino]pentoxy]-4-phenylmethoxy-2-[tri(propan-2-yl)silyloxymethoxymethyl]oxan-3-yl]oxy-3-(4-oxopentanoyloxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(3R,4R,6R)-5-azido-6-[6-[benzyl(phenylmethoxycarbonyl)amino]hexoxy]-3,4-dihydroxyoxan-2-yl]methyl benzoate
CID 121355222
[(3S,4R,5R,6S)-3-[(2S,3R,4S,5R)-5-acetyloxy-6-(acetyloxymethyl)-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 72548906
[(3S,4S,6S)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-3,4-dimethyloxan-2-yl]methyl acetate
CID 118909386
[(2R,3S,4R,5R)-5-azido-3-(4-oxopentanoyloxy)-4-phenylmethoxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl benzoate
CID 71813913
[(4S,5S)-5-azido-6-[(2S,3R,6S)-6-[(4S,5S)-5-azido-2-ethyl-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-ethyl-4-phenylmethoxyoxan-3-yl]oxy-3-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 91571162
[(2R,4R,5S)-6-acetyl-2-[(3S,5S,6R)-6-[(3S,6R)-2-acetyl-5-acetyloxy-6-[(2S,3S,6S)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-2-ethyl-4-methyloxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-5-azido-2-ethyl-4-methyloxan-3-yl]oxy-5-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 161498987
[(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
[(3S,4R,6S)-3-[(2S,4S,5S)-3-acetyloxy-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-methyloxan-2-yl]methyl acetate;carbon dioxide
CID 159502625
(2R,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-6-[5-[benzyl-[[4-(hydroxymethyl)phenyl]methoxycarbonyl]amino]pentoxy]-5-hydroxy-4-phenylmethoxyoxane-2-carboxylic acid
CID 71813280
ethyl 9-[(2R,3R,4R,5S,6R)-3-azido-5-[(2S,3R,4S,5S,6S)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate
CID 146031172
[(2R,3R,4S,5R,6S)-2-[[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-azido-4-phenylmethoxyoxan-2-yl]oxymethyl]-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate
CID 53376814
benzyl (2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6S)-5-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3-amino-5-hydroxy-4-phenylmethoxyoxan-2-yl]oxy-3-benzoyloxy-4-phenylmethoxy-6-phenylmethoxycarbonyloxan-2-yl]oxy-3-amino-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-5-benzoyloxy-6-[3-[benzyl(phenylmethoxycarbonyl)amino]propoxy]-4-phenylmethoxyoxane-2-carboxylate
CID 139255516

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-5-azido-6-[(2S,3R,4S,5R,6R)-5-benzoyloxy-6-[5-[[4-(benzoyloxymethyl)phenyl]methoxycarbonyl-benzylamino]pentoxy]-4-phenylmethoxy-2-[tri(propan-2-yl)silyloxymethoxymethyl]oxan-3-yl]oxy-3-(4-oxopentanoyloxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4R,5R,6R)-5-azido-6-[(2S,3R,4S,5R,6R)-5-benzoyloxy-6-[5-[[4-(benzoyloxymethyl)phenyl]methoxycarbonyl-benzylamino]pentoxy]-4-phenylmethoxy-2-[tri(propan-2-yl)silyloxymethoxymethyl]oxan-3-yl]oxy-3-(4-oxopentanoyloxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate (CID 71812359) is [(2R,3S,4R,5R,6R)-5-azido-6-[(2S,3R,4S,5R,6R)-5-benzoyloxy-6-[5-[[4-(benzoyloxymethyl)phenyl]methoxycarbonyl-benzylamino]pentoxy]-4-phenylmethoxy-2-[tri(propan-2-yl)silyloxymethoxymethyl]oxan-3-yl]oxy-3-(4-oxopentanoyloxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-5-azido-6-[(2S,3R,4S,5R,6R)-5-benzoyloxy-6-[5-[[4-(benzoyloxymethyl)phenyl]methoxycarbonyl-benzylamino]pentoxy]-4-phenylmethoxy-2-[tri(propan-2-yl)silyloxymethoxymethyl]oxan-3-yl]oxy-3-(4-oxopentanoyloxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-5-azido-6-[(2S,3R,4S,5R,6R)-5-benzoyloxy-6-[5-[[4-(benzoyloxymethyl)phenyl]methoxycarbonyl-benzylamino]pentoxy]-4-phenylmethoxy-2-[tri(propan-2-yl)silyloxymethoxymethyl]oxan-3-yl]oxy-3-(4-oxopentanoyloxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate is CC(=O)CCC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@@H](N=[N+]=[N-])[C@@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OCCCCCN(Cc3ccccc3)C(=O)OCc3ccc(COC(=O)c4ccccc4)cc3)O[C@H]2COCO[Si](C(C)C)(C(C)C)C(C)C)O[C@@H]1COC(=O)c1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R,6R)-5-azido-6-[(2S,3R,4S,5R,6R)-5-benzoyloxy-6-[5-[[4-(benzoyloxymethyl)phenyl]methoxycarbonyl-benzylamino]pentoxy]-4-phenylmethoxy-2-[tri(propan-2-yl)silyloxymethoxymethyl]oxan-3-yl]oxy-3-(4-oxopentanoyloxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate?
The InChIKey is VKCHXDXVHNWABA-BOORCAMTSA-N. The full InChI is InChI=1S/C83H98N4O19Si/c1-57(2)107(58(3)4,59(5)6)101-56-94-54-69-74(106-81-72(85-86-84)75(96-50-62-31-17-9-18-32-62)73(104-71(89)46-41-60(7)88)70(102-81)55-99-79(91)67-37-23-12-24-38-67)76(97-51-63-33-19-10-20-34-63)77(105-80(92)68-39-25-13-26-40-68)82(103-69)95-48-28-14-27-47-87(49-61-29-15-8-16-30-61)83(93)100-53-65-44-42-64(43-45-65)52-98-78(90)66-35-21-11-22-36-66/h8-13,15-26,29-40,42-45,57-59,69-70,72-77,81-82H,14,27-28,41,46-56H2,1-7H3/t69-,70+,72+,73+,74+,75+,76-,77+,81+,82+/m0/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-5-azido-6-[(2S,3R,4S,5R,6R)-5-benzoyloxy-6-[5-[[4-(benzoyloxymethyl)phenyl]methoxycarbonyl-benzylamino]pentoxy]-4-phenylmethoxy-2-[tri(propan-2-yl)silyloxymethoxymethyl]oxan-3-yl]oxy-3-(4-oxopentanoyloxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate?
[(2R,3S,4R,5R,6R)-5-azido-6-[(2S,3R,4S,5R,6R)-5-benzoyloxy-6-[5-[[4-(benzoyloxymethyl)phenyl]methoxycarbonyl-benzylamino]pentoxy]-4-phenylmethoxy-2-[tri(propan-2-yl)silyloxymethoxymethyl]oxan-3-yl]oxy-3-(4-oxopentanoyloxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate has a molecular weight of 1483.79 g/mol, XLogP of 15.58, 40 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-5-azido-6-[(2S,3R,4S,5R,6R)-5-benzoyloxy-6-[5-[[4-(benzoyloxymethyl)phenyl]methoxycarbonyl-benzylamino]pentoxy]-4-phenylmethoxy-2-[tri(propan-2-yl)silyloxymethoxymethyl]oxan-3-yl]oxy-3-(4-oxopentanoyloxy)-4-phenylmethoxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 71812359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).