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

C100H105N3O26 — CID 139255516

IUPACbenzyl (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
SMILESCC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](O[C@H]3[C@H](OCc4ccccc4)[C@@H](N)[C@@H](O[C@H]4[C@H](OCc5ccccc5)[C@@H](OC(=O)c5ccccc5)[C@H](OCCCN(Cc5ccccc5)C(=O)OCc5ccccc5)O[C@@H]4C(=O)OCc4ccccc4)O[C@@H]3CO)O[C@@H]2C(=O)OCc2ccccc2)[C@H](N)C(OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C100H105N3O26/c1-65(105)113-64-77-80(106)82(114-57-67-35-14-3-15-36-67)78(101)96(122-77)126-87-85(117-60-70-41-20-6-21-42-70)91(124-93(108)75-51-30-11-31-52-75)99(129-89(87)95(110)119-62-72-45-24-8-25-46-72)125-81-76(56-104)121-97(79(102)83(81)115-58-68-37-16-4-17-38-68)127-86-84(116-59-69-39-18-5-19-40-69)90(123-92(107)74-49-28-10-29-50-74)98(128-88(86)94(109)118-61-71-43-22-7-23-44-71)112-54-32-53-103(55-66-33-12-2-13-34-66)100(111)120-63-73-47-26-9-27-48-73/h2-31,33-52,76-91,96-99,104,106H,32,53-64,101-102H2,1H3/t76-,77-,78-,79-,80-,81-,82?,83-,84+,85+,86+,87+,88+,89+,90-,91-,96-,97-,98-,99-/m1/s1
InChIKeyGEMQORODFSTYSE-DYMDHIFZSA-N
MW1764.93 g/mol
LogP11.14
Rot. Bonds40

About 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

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 (PubChem CID 139255516) has the molecular formula C100H105N3O26 and a molecular weight of 1764.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID139255516
Molecular FormulaC100H105N3O26
Molecular Weight1764.93 g/mol
Exact Mass1763.70
IUPAC Namebenzyl (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
SMILESCC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](O[C@H]3[C@H](OCc4ccccc4)[C@@H](N)[C@@H](O[C@H]4[C@H](OCc5ccccc5)[C@@H](OC(=O)c5ccccc5)[C@H](OCCCN(Cc5ccccc5)C(=O)OCc5ccccc5)O[C@@H]4C(=O)OCc4ccccc4)O[C@@H]3CO)O[C@@H]2C(=O)OCc2ccccc2)[C@H](N)C(OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C100H105N3O26/c1-65(105)113-64-77-80(106)82(114-57-67-35-14-3-15-36-67)78(101)96(122-77)126-87-85(117-60-70-41-20-6-21-42-70)91(124-93(108)75-51-30-11-31-52-75)99(129-89(87)95(110)119-62-72-45-24-8-25-46-72)125-81-76(56-104)121-97(79(102)83(81)115-58-68-37-16-4-17-38-68)127-86-84(116-59-69-39-18-5-19-40-69)90(123-92(107)74-49-28-10-29-50-74)98(128-88(86)94(109)118-61-71-43-22-7-23-44-71)112-54-32-53-103(55-66-33-12-2-13-34-66)100(111)120-63-73-47-26-9-27-48-73/h2-31,33-52,76-91,96-99,104,106H,32,53-64,101-102H2,1H3/t76-,77-,78-,79-,80-,81-,82?,83-,84+,85+,86+,87+,88+,89+,90-,91-,96-,97-,98-,99-/m1/s1
InChIKeyGEMQORODFSTYSE-DYMDHIFZSA-N
XLogP11.14
TPSA364.30 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds40
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001764.93
LogP ≤ 511.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(3S,6R)-4,5-dibenzoyloxy-6-[(3R,6S)-4,5-dibenzoyloxy-6-[(3R,6R)-6-[(3S,6S)-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-4,5-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-2-(butoxymethyl)oxan-3-yl]oxy-3-hydroxyoxane-2-carboxylic acid
CID 118984313
[(2R,4S,5S)-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-6-ethyl-5-hydroxy-4-methyloxan-3-yl] benzoate
CID 122579205
[(2R,3R,4S,5R,6R)-3-benzoyloxy-2-(2-bromoethoxy)-5-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-4-yl] benzoate
CID 88637850
[(2R,3R,4S,5R,6S)-6-[(2R,3S,4S,5R,6S)-2-(acetyloxymethyl)-6-[(2R,3S,4S,5R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3S,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate
CID 132527544
[(3R,4S,6R)-4,5-dibenzoyloxy-6-butoxy-3-[(2S,4S,5S)-3,4-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 89404794
[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-amino-3-hydroxy-2-(hydroxymethyl)-6-(6-methoxy-6-oxohexoxy)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 10843799
[(3R,4R,6R)-5-azido-6-[6-[benzyl(phenylmethoxycarbonyl)amino]hexoxy]-3,4-dihydroxyoxan-2-yl]methyl benzoate
CID 121355222
[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2R,3R,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate
CID 86597177
benzyl (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-4-acetyloxy-2-(acetyloxymethyl)-6-[(2R,3S,4S,5R,6R)-4,5-dimethoxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenylmethoxycarbonyloxan-3-yl]oxy-5-phenylmethoxyoxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-hydroxy-3,4-dimethoxyoxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate
CID 10749098
methyl (3R,4R,6S)-3-[(2S,5R,6S)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxy-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-4-hydroxy-5-methyloxane-2-carboxylate
CID 158182072
[(2R,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6S)-2-(acetyloxymethyl)-6-[7-(1,3-dioxan-2-yl)heptoxy]-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 101351366
[(2S,3S,4S,5S,6S)-5-benzoyloxy-2-(fluoromethyl)-6-phenylmethoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-4-yl] benzoate
CID 11051090

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](O[C@H]3[C@H](OCc4ccccc4)[C@@H](N)[C@@H](O[C@H]4[C@H](OCc5ccccc5)[C@@H](OC(=O)c5ccccc5)[C@H](OCCCN(Cc5ccccc5)C(=O)OCc5ccccc5)O[C@@H]4C(=O)OCc4ccccc4)O[C@@H]3CO)O[C@@H]2C(=O)OCc2ccccc2)[C@H](N)C(OCc2ccccc2)[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is GEMQORODFSTYSE-DYMDHIFZSA-N. The full InChI is InChI=1S/C100H105N3O26/c1-65(105)113-64-77-80(106)82(114-57-67-35-14-3-15-36-67)78(101)96(122-77)126-87-85(117-60-70-41-20-6-21-42-70)91(124-93(108)75-51-30-11-31-52-75)99(129-89(87)95(110)119-62-72-45-24-8-25-46-72)125-81-76(56-104)121-97(79(102)83(81)115-58-68-37-16-4-17-38-68)127-86-84(116-59-69-39-18-5-19-40-69)90(123-92(107)74-49-28-10-29-50-74)98(128-88(86)94(109)118-61-71-43-22-7-23-44-71)112-54-32-53-103(55-66-33-12-2-13-34-66)100(111)120-63-73-47-26-9-27-48-73/h2-31,33-52,76-91,96-99,104,106H,32,53-64,101-102H2,1H3/t76-,77-,78-,79-,80-,81-,82?,83-,84+,85+,86+,87+,88+,89+,90-,91-,96-,97-,98-,99-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1764.93 g/mol, XLogP of 11.14, 40 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139255516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).