benzyl (2S,3R,4S)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate

C66H77NO20 — CID 87455637

IUPACbenzyl (2S,3R,4S)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H](OCc2ccccc2)[C@H](O[C@H]2O[C@H](COCc3ccccc3)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)C(O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H]1COCc1ccccc1
InChIInChI=1S/C66H77NO20/c68-32-50-53(70)54(71)56(73)63(82-50)86-59-51(33-69)83-64(57(74)55(59)72)87-60-52(41-77-35-43-21-9-2-10-22-43)84-65(62(80-38-46-27-15-5-16-28-46)61(60)79-37-45-25-13-4-14-26-45)85-58-48(40-76-34-42-19-7-1-8-20-42)67(66(75)81-39-47-29-17-6-18-30-47)31-49(58)78-36-44-23-11-3-12-24-44/h1-30,48-65,68-74H,31-41H2/t48-,49-,50+,51+,52+,53+,54?,55+,56+,57+,58+,59+,60-,61-,62+,63-,64-,65+/m0/s1
InChIKeyRUCUNOPJXUROJE-IHTNTLJXSA-N
MW1204.33 g/mol
LogP4.32
Rot. Bonds27

About benzyl (2S,3R,4S)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate

benzyl (2S,3R,4S)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 87455637) has the molecular formula C66H77NO20 and a molecular weight of 1204.33 g/mol. Its IUPAC name is benzyl (2S,3R,4S)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3R,4S)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
PubChem CID87455637
Molecular FormulaC66H77NO20
Molecular Weight1204.33 g/mol
Exact Mass1203.50
IUPAC Namebenzyl (2S,3R,4S)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H](OCc2ccccc2)[C@H](O[C@H]2O[C@H](COCc3ccccc3)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)C(O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H]1COCc1ccccc1
InChIInChI=1S/C66H77NO20/c68-32-50-53(70)54(71)56(73)63(82-50)86-59-51(33-69)83-64(57(74)55(59)72)87-60-52(41-77-35-43-21-9-2-10-22-43)84-65(62(80-38-46-27-15-5-16-28-46)61(60)79-37-45-25-13-4-14-26-45)85-58-48(40-76-34-42-19-7-1-8-20-42)67(66(75)81-39-47-29-17-6-18-30-47)31-49(58)78-36-44-23-11-3-12-24-44/h1-30,48-65,68-74H,31-41H2/t48-,49-,50+,51+,52+,53+,54?,55+,56+,57+,58+,59+,60-,61-,62+,63-,64-,65+/m0/s1
InChIKeyRUCUNOPJXUROJE-IHTNTLJXSA-N
XLogP4.32
TPSA272.68 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds27
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001204.33
LogP ≤ 54.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Analyze benzyl (2S,3R,4S)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate with MolForge

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Related Compounds

benzyl (2R,3R,4R)-3-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 86602923
benzyl (2R,3R,4S)-2-(fluoromethyl)-3-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxypyrrolidine-1-carboxylate
CID 87290340
(3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol
CID 69266562
benzyl N-[6-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]carbamate
CID 10558128
benzyl (2S,3R,4R,5R)-2-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate
CID 53355865
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 10629194
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 10259776
(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 56651177
benzyl (2R,3R,4S,5S)-5-acetyloxy-3-hydroxy-4-[(2R,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)piperidine-1-carboxylate
CID 102021266
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxy-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-ol
CID 101071806
(1S,2S,3R,4S,5R,6S)-2,3,4,5-tetrakis(phenylmethoxy)-6-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexan-1-ol
CID 101187763
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R,4S)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,3R,4S)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate (CID 87455637) is benzyl (2S,3R,4S)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3R,4S)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3R,4S)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is O=C(OCc1ccccc1)N1C[C@H](OCc2ccccc2)[C@H](O[C@H]2O[C@H](COCc3ccccc3)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)C(O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@@H]1COCc1ccccc1.
What is the InChIKey of benzyl (2S,3R,4S)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is RUCUNOPJXUROJE-IHTNTLJXSA-N. The full InChI is InChI=1S/C66H77NO20/c68-32-50-53(70)54(71)56(73)63(82-50)86-59-51(33-69)83-64(57(74)55(59)72)87-60-52(41-77-35-43-21-9-2-10-22-43)84-65(62(80-38-46-27-15-5-16-28-46)61(60)79-37-45-25-13-4-14-26-45)85-58-48(40-76-34-42-19-7-1-8-20-42)67(66(75)81-39-47-29-17-6-18-30-47)31-49(58)78-36-44-23-11-3-12-24-44/h1-30,48-65,68-74H,31-41H2/t48-,49-,50+,51+,52+,53+,54?,55+,56+,57+,58+,59+,60-,61-,62+,63-,64-,65+/m0/s1.
What are the key properties of benzyl (2S,3R,4S)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate?
benzyl (2S,3R,4S)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 1204.33 g/mol, XLogP of 4.32, 27 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R,4S)-3-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 87455637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).