benzyl (2R,3R,4R,5S)-5-acetyloxy-3-[(2R,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)-4-(4-oxopentanoyloxy)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)piperidine-1-carboxylate

C68H75NO19 — CID 102021268

IUPACbenzyl (2R,3R,4R,5S)-5-acetyloxy-3-[(2R,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)-4-(4-oxopentanoyloxy)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)piperidine-1-carboxylate
SMILESCC(=O)CCC(=O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O[C@H]3O[C@H](C)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@@H](OC(C)=O)CN(C(=O)OCc3ccccc3)[C@@H]2COCc2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C68H75NO19/c1-44(71)34-35-56(73)85-61-57(74)55(37-70)84-67(64(61)86-65(75)52-32-20-9-21-33-52)87-59-53(43-77-38-47-22-10-4-11-23-47)69(68(76)81-42-51-30-18-8-19-31-51)36-54(83-46(3)72)60(59)88-66-63(80-41-50-28-16-7-17-29-50)62(79-40-49-26-14-6-15-27-49)58(45(2)82-66)78-39-48-24-12-5-13-25-48/h4-33,45,53-55,57-64,66-67,70,74H,34-43H2,1-3H3/t45-,53-,54+,55-,57+,58+,59-,60-,61+,62+,63-,64-,66-,67+/m1/s1
InChIKeyWSFIQLDDXZSFPX-GXCBZSOPSA-N
MW1210.34 g/mol
LogP8.01
Rot. Bonds27

About benzyl (2R,3R,4R,5S)-5-acetyloxy-3-[(2R,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)-4-(4-oxopentanoyloxy)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)piperidine-1-carboxylate

benzyl (2R,3R,4R,5S)-5-acetyloxy-3-[(2R,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)-4-(4-oxopentanoyloxy)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)piperidine-1-carboxylate (PubChem CID 102021268) has the molecular formula C68H75NO19 and a molecular weight of 1210.34 g/mol. Its IUPAC name is benzyl (2R,3R,4R,5S)-5-acetyloxy-3-[(2R,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)-4-(4-oxopentanoyloxy)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3R,4R,5S)-5-acetyloxy-3-[(2R,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)-4-(4-oxopentanoyloxy)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)piperidine-1-carboxylate
PubChem CID102021268
Molecular FormulaC68H75NO19
Molecular Weight1210.34 g/mol
Exact Mass1209.49
IUPAC Namebenzyl (2R,3R,4R,5S)-5-acetyloxy-3-[(2R,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)-4-(4-oxopentanoyloxy)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)piperidine-1-carboxylate
SMILESCC(=O)CCC(=O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O[C@H]3O[C@H](C)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@@H](OC(C)=O)CN(C(=O)OCc3ccccc3)[C@@H]2COCc2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C68H75NO19/c1-44(71)34-35-56(73)85-61-57(74)55(37-70)84-67(64(61)86-65(75)52-32-20-9-21-33-52)87-59-53(43-77-38-47-22-10-4-11-23-47)69(68(76)81-42-51-30-18-8-19-31-51)36-54(83-46(3)72)60(59)88-66-63(80-41-50-28-16-7-17-29-50)62(79-40-49-26-14-6-15-27-49)58(45(2)82-66)78-39-48-24-12-5-13-25-48/h4-33,45,53-55,57-64,66-67,70,74H,34-43H2,1-3H3/t45-,53-,54+,55-,57+,58+,59-,60-,61+,62+,63-,64-,66-,67+/m1/s1
InChIKeyWSFIQLDDXZSFPX-GXCBZSOPSA-N
XLogP8.01
TPSA239.81 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds27
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001210.34
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze benzyl (2R,3R,4R,5S)-5-acetyloxy-3-[(2R,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)-4-(4-oxopentanoyloxy)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)piperidine-1-carboxylate with MolForge

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Related Compounds

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
benzyl (2R,3R,4S,5S)-5-acetyloxy-3-hydroxy-2-(phenylmethoxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxypiperidine-1-carboxylate
CID 54533313
[(2S,3R,4S,5R,6R)-4-[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-methyl-3-phenylmethoxyoxan-2-yl]oxy-5-hydroxy-2-methoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 102394562
[(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5S,6S)-3-acetyloxy-2-[(2R,3S,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-prop-2-enoxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-[(2,2,2-trichloroacetyl)amino]oxan-4-yl]oxy-6-methyl-5-phenylmethoxyoxan-4-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-oxopentanoate
CID 42597602
[(2S,4S,5S)-2-[(2S,4S,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 89022068
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
[3-[3-acetyloxy-6-methyl-5-phenylmethoxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-methoxy-6-methyl-5-phenylmethoxyoxan-4-yl] benzoate
CID 162883297
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
[(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
[(3R,6R)-5-acetyloxy-6-[(3R,4R,6R)-2-(hydroxymethyl)-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 71166597
[(2S,4S,5S)-2-[(2S,4R,5S)-3-acetamido-2-[(2S,4S,5S)-2-[(2S,4S,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 90359646
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

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R,4R,5S)-5-acetyloxy-3-[(2R,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)-4-(4-oxopentanoyloxy)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)piperidine-1-carboxylate?
The IUPAC name of benzyl (2R,3R,4R,5S)-5-acetyloxy-3-[(2R,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)-4-(4-oxopentanoyloxy)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)piperidine-1-carboxylate (CID 102021268) is benzyl (2R,3R,4R,5S)-5-acetyloxy-3-[(2R,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)-4-(4-oxopentanoyloxy)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3R,4R,5S)-5-acetyloxy-3-[(2R,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)-4-(4-oxopentanoyloxy)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3R,4R,5S)-5-acetyloxy-3-[(2R,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)-4-(4-oxopentanoyloxy)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)piperidine-1-carboxylate is CC(=O)CCC(=O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O[C@H]3O[C@H](C)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@@H](OC(C)=O)CN(C(=O)OCc3ccccc3)[C@@H]2COCc2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of benzyl (2R,3R,4R,5S)-5-acetyloxy-3-[(2R,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)-4-(4-oxopentanoyloxy)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)piperidine-1-carboxylate?
The InChIKey is WSFIQLDDXZSFPX-GXCBZSOPSA-N. The full InChI is InChI=1S/C68H75NO19/c1-44(71)34-35-56(73)85-61-57(74)55(37-70)84-67(64(61)86-65(75)52-32-20-9-21-33-52)87-59-53(43-77-38-47-22-10-4-11-23-47)69(68(76)81-42-51-30-18-8-19-31-51)36-54(83-46(3)72)60(59)88-66-63(80-41-50-28-16-7-17-29-50)62(79-40-49-26-14-6-15-27-49)58(45(2)82-66)78-39-48-24-12-5-13-25-48/h4-33,45,53-55,57-64,66-67,70,74H,34-43H2,1-3H3/t45-,53-,54+,55-,57+,58+,59-,60-,61+,62+,63-,64-,66-,67+/m1/s1.
What are the key properties of benzyl (2R,3R,4R,5S)-5-acetyloxy-3-[(2R,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)-4-(4-oxopentanoyloxy)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)piperidine-1-carboxylate?
benzyl (2R,3R,4R,5S)-5-acetyloxy-3-[(2R,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)-4-(4-oxopentanoyloxy)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)piperidine-1-carboxylate has a molecular weight of 1210.34 g/mol, XLogP of 8.01, 27 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R,4R,5S)-5-acetyloxy-3-[(2R,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)-4-(4-oxopentanoyloxy)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 102021268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).