[(2R,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-5-benzoyloxy-4-[(2S,3R,4S,5R,6R)-3-benzoyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-hydroxy-6-[3-(phenylmethoxycarbonylamino)propylsulfanyl]oxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate

C85H87NO20S — CID 100996726

IUPAC[(2R,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-5-benzoyloxy-4-[(2S,3R,4S,5R,6R)-3-benzoyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-hydroxy-6-[3-(phenylmethoxycarbonylamino)propylsulfanyl]oxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
SMILESO=C(NCCCS[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@@H](O)[C@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C85H87NO20S/c87-49-67-71(94-51-59-31-12-2-13-32-59)74(96-53-61-35-16-4-17-36-61)76(103-79(89)64-41-22-7-23-42-64)82(100-67)98-57-68-70(88)73(78(105-81(91)66-45-26-9-27-46-66)84(102-68)107-48-28-47-86-85(92)99-55-63-39-20-6-21-40-63)106-83-77(104-80(90)65-43-24-8-25-44-65)75(97-54-62-37-18-5-19-38-62)72(95-52-60-33-14-3-15-34-60)69(101-83)56-93-50-58-29-10-1-11-30-58/h1-27,29-46,67-78,82-84,87-88H,28,47-57H2,(H,86,92)/t67-,68-,69-,70-,71-,72-,73+,74+,75+,76-,77-,78-,82-,83+,84+/m1/s1
InChIKeyFKFSHBTUFVPVJR-IZMJXUMOSA-N
MW1474.68 g/mol
LogP12.20
Rot. Bonds35

About [(2R,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-5-benzoyloxy-4-[(2S,3R,4S,5R,6R)-3-benzoyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-hydroxy-6-[3-(phenylmethoxycarbonylamino)propylsulfanyl]oxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate

[(2R,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-5-benzoyloxy-4-[(2S,3R,4S,5R,6R)-3-benzoyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-hydroxy-6-[3-(phenylmethoxycarbonylamino)propylsulfanyl]oxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate (PubChem CID 100996726) has the molecular formula C85H87NO20S and a molecular weight of 1474.68 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-5-benzoyloxy-4-[(2S,3R,4S,5R,6R)-3-benzoyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-hydroxy-6-[3-(phenylmethoxycarbonylamino)propylsulfanyl]oxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-5-benzoyloxy-4-[(2S,3R,4S,5R,6R)-3-benzoyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-hydroxy-6-[3-(phenylmethoxycarbonylamino)propylsulfanyl]oxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
PubChem CID100996726
Molecular FormulaC85H87NO20S
Molecular Weight1474.68 g/mol
Exact Mass1473.55
IUPAC Name[(2R,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-5-benzoyloxy-4-[(2S,3R,4S,5R,6R)-3-benzoyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-hydroxy-6-[3-(phenylmethoxycarbonylamino)propylsulfanyl]oxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
SMILESO=C(NCCCS[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@@H](O)[C@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C85H87NO20S/c87-49-67-71(94-51-59-31-12-2-13-32-59)74(96-53-61-35-16-4-17-36-61)76(103-79(89)64-41-22-7-23-42-64)82(100-67)98-57-68-70(88)73(78(105-81(91)66-45-26-9-27-46-66)84(102-68)107-48-28-47-86-85(92)99-55-63-39-20-6-21-40-63)106-83-77(104-80(90)65-43-24-8-25-44-65)75(97-54-62-37-18-5-19-38-62)72(95-52-60-33-14-3-15-34-60)69(101-83)56-93-50-58-29-10-1-11-30-58/h1-27,29-46,67-78,82-84,87-88H,28,47-57H2,(H,86,92)/t67-,68-,69-,70-,71-,72-,73+,74+,75+,76-,77-,78-,82-,83+,84+/m1/s1
InChIKeyFKFSHBTUFVPVJR-IZMJXUMOSA-N
XLogP12.20
TPSA249.99 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds35
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001474.68
LogP ≤ 512.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-5-benzoyloxy-4-[(2S,3R,4S,5R,6R)-3-benzoyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-hydroxy-6-[3-(phenylmethoxycarbonylamino)propylsulfanyl]oxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate with MolForge

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Related Compounds

[(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 101071812
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
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 10996757
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-6-ethylsulfanyl-2-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 134937302
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(2-bromoethylsulfanyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-4-hydroxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 101103525
benzyl N-[3-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]carbamate
CID 11378127
[(3R,4S,6S)-5-benzoyloxy-6-[(2R,3R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl benzoate
CID 59921539
[(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
1-O-[[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl]methyl] 3-O-[[(2R,3R,4S,5S,6R)-6-ethylsulfanyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl] propanedioate
CID 102237761
[(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
[(2R,3S,4S,5S,6R)-3,5-dibenzoyloxy-4-hydroxy-6-[(2S,3S,4S,5R,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 90897429
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-[5-(phenylmethoxycarbonylamino)pentoxy]-3-[(2S,3R,4S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 59593596

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-5-benzoyloxy-4-[(2S,3R,4S,5R,6R)-3-benzoyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-hydroxy-6-[3-(phenylmethoxycarbonylamino)propylsulfanyl]oxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-5-benzoyloxy-4-[(2S,3R,4S,5R,6R)-3-benzoyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-hydroxy-6-[3-(phenylmethoxycarbonylamino)propylsulfanyl]oxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate (CID 100996726) is [(2R,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-5-benzoyloxy-4-[(2S,3R,4S,5R,6R)-3-benzoyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-hydroxy-6-[3-(phenylmethoxycarbonylamino)propylsulfanyl]oxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-5-benzoyloxy-4-[(2S,3R,4S,5R,6R)-3-benzoyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-hydroxy-6-[3-(phenylmethoxycarbonylamino)propylsulfanyl]oxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-5-benzoyloxy-4-[(2S,3R,4S,5R,6R)-3-benzoyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-hydroxy-6-[3-(phenylmethoxycarbonylamino)propylsulfanyl]oxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate is O=C(NCCCS[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@@H](O)[C@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)OCc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-5-benzoyloxy-4-[(2S,3R,4S,5R,6R)-3-benzoyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-hydroxy-6-[3-(phenylmethoxycarbonylamino)propylsulfanyl]oxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate?
The InChIKey is FKFSHBTUFVPVJR-IZMJXUMOSA-N. The full InChI is InChI=1S/C85H87NO20S/c87-49-67-71(94-51-59-31-12-2-13-32-59)74(96-53-61-35-16-4-17-36-61)76(103-79(89)64-41-22-7-23-42-64)82(100-67)98-57-68-70(88)73(78(105-81(91)66-45-26-9-27-46-66)84(102-68)107-48-28-47-86-85(92)99-55-63-39-20-6-21-40-63)106-83-77(104-80(90)65-43-24-8-25-44-65)75(97-54-62-37-18-5-19-38-62)72(95-52-60-33-14-3-15-34-60)69(101-83)56-93-50-58-29-10-1-11-30-58/h1-27,29-46,67-78,82-84,87-88H,28,47-57H2,(H,86,92)/t67-,68-,69-,70-,71-,72-,73+,74+,75+,76-,77-,78-,82-,83+,84+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-5-benzoyloxy-4-[(2S,3R,4S,5R,6R)-3-benzoyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-hydroxy-6-[3-(phenylmethoxycarbonylamino)propylsulfanyl]oxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate?
[(2R,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-5-benzoyloxy-4-[(2S,3R,4S,5R,6R)-3-benzoyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-hydroxy-6-[3-(phenylmethoxycarbonylamino)propylsulfanyl]oxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate has a molecular weight of 1474.68 g/mol, XLogP of 12.20, 35 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-5-benzoyloxy-4-[(2S,3R,4S,5R,6R)-3-benzoyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-hydroxy-6-[3-(phenylmethoxycarbonylamino)propylsulfanyl]oxan-2-yl]methoxy]-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate is sourced from PubChem (CID 100996726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).