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)-3,4-dimethoxy-5-(4-oxopentanoyloxy)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate

C100H126O39 — CID 10749107

About 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)-3,4-dimethoxy-5-(4-oxopentanoyloxy)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate

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)-3,4-dimethoxy-5-(4-oxopentanoyloxy)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate (PubChem CID 10749107) has the molecular formula C100H126O39 and a molecular weight of 1952.07 g/mol. Its IUPAC name is 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)-3,4-dimethoxy-5-(4-oxopentanoyloxy)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: 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)-3,4-dimethoxy-5-(4-oxopentanoyloxy)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate
• PubChem CID: 10749107
• Molecular Formula: C100H126O39
• Molecular Weight: 1952.07 g/mol
• Exact Mass: 1950.79
• IUPAC Name: 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)-3,4-dimethoxy-5-(4-oxopentanoyloxy)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate
• SMILES: CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@@H](C(=O)OCc3ccccc3)[C@@H](O[C@H]3O[C@H](COC(C)=O)[C@@H](O[C@@H]4O[C@H](C(=O)OCc5ccccc5)[C@@H](O[C@H]5O[C@H](COC(C)=O)[C@@H](O[C@H]6O[C@H](COC(C)=O)[C@@H](OC(=O)CCC(C)=O)[C@H](OC)[C@H]6OC)[C@H](OC)[C@H]5OC)[C@H](OC)[C@H]4OC)[C@H](OC(C)=O)[C@H]3OCc3ccccc3)[C@H](OC)[C@H]2OC)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C100H126O39/c1-57(101)45-46-72(106)132-73-69(54-119-58(2)102)129-96(87(113-10)77(73)109-6)133-74-70(55-120-59(3)103)130-97(88(114-11)78(74)110-7)136-83-79(111-8)90(116-13)99(139-85(83)93(107)125-51-66-41-29-19-30-42-66)135-76-71(56-121-60(4)104)131-100(92(82(76)127-61(5)105)124-50-65-39-27-18-28-40-65)137-84-80(112-9)89(115-12)98(138-86(84)94(108)126-52-67-43-31-20-32-44-67)134-75-68(53-118-47-62-33-21-15-22-34-62)128-95(117-14)91(123-49-64-37-25-17-26-38-64)81(75)122-48-63-35-23-16-24-36-63/h15-44,68-71,73-92,95-100H,45-56H2,1-14H3/t68-,69-,70-,71-,73-,74-,75-,76-,77+,78+,79+,80+,81+,82+,83+,84+,85+,86-,87-,88-,89-,90-,91-,92-,95+,96-,97-,98-,99-,100-/m1/s1
• InChIKey: KWWQSNMMIGPJSE-JRYBBTHKSA-N
• XLogP: 7.39
• TPSA: 422.69 Ų
• H-Bond Acceptors: 39
• Rotatable Bonds: 49
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1952.07
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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)-3,4-dimethoxy-5-(4-oxopentanoyloxy)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate?

The IUPAC name of 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)-3,4-dimethoxy-5-(4-oxopentanoyloxy)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate (CID 10749107) is 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)-3,4-dimethoxy-5-(4-oxopentanoyloxy)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate.

What is the SMILES notation for 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)-3,4-dimethoxy-5-(4-oxopentanoyloxy)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate?

The canonical SMILES for 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)-3,4-dimethoxy-5-(4-oxopentanoyloxy)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate is CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@@H](C(=O)OCc3ccccc3)[C@@H](O[C@H]3O[C@H](COC(C)=O)[C@@H](O[C@@H]4O[C@H](C(=O)OCc5ccccc5)[C@@H](O[C@H]5O[C@H](COC(C)=O)[C@@H](O[C@H]6O[C@H](COC(C)=O)[C@@H](OC(=O)CCC(C)=O)[C@H](OC)[C@H]6OC)[C@H](OC)[C@H]5OC)[C@H](OC)[C@H]4OC)[C@H](OC(C)=O)[C@H]3OCc3ccccc3)[C@H](OC)[C@H]2OC)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of 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)-3,4-dimethoxy-5-(4-oxopentanoyloxy)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate?

The InChIKey is KWWQSNMMIGPJSE-JRYBBTHKSA-N. The full InChI is InChI=1S/C100H126O39/c1-57(101)45-46-72(106)132-73-69(54-119-58(2)102)129-96(87(113-10)77(73)109-6)133-74-70(55-120-59(3)103)130-97(88(114-11)78(74)110-7)136-83-79(111-8)90(116-13)99(139-85(83)93(107)125-51-66-41-29-19-30-42-66)135-76-71(56-121-60(4)104)131-100(92(82(76)127-61(5)105)124-50-65-39-27-18-28-40-65)137-84-80(112-9)89(115-12)98(138-86(84)94(108)126-52-67-43-31-20-32-44-67)134-75-68(53-118-47-62-33-21-15-22-34-62)128-95(117-14)91(123-49-64-37-25-17-26-38-64)81(75)122-48-63-35-23-16-24-36-63/h15-44,68-71,73-92,95-100H,45-56H2,1-14H3/t68-,69-,70-,71-,73-,74-,75-,76-,77+,78+,79+,80+,81+,82+,83+,84+,85+,86-,87-,88-,89-,90-,91-,92-,95+,96-,97-,98-,99-,100-/m1/s1.

What are the key properties of 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)-3,4-dimethoxy-5-(4-oxopentanoyloxy)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate?

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)-3,4-dimethoxy-5-(4-oxopentanoyloxy)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate has a molecular weight of 1952.07 g/mol, XLogP of 7.39, 49 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 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)-3,4-dimethoxy-5-(4-oxopentanoyloxy)oxan-2-yl]oxy-3,4-dimethoxyoxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate is sourced from PubChem (CID 10749107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).