[(2S,3R,4R,5R,6S)-3-acetamido-5-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4S,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate

C78H85NO16 — CID 163018648

IUPAC[(2S,3R,4R,5R,6S)-3-acetamido-5-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4S,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate
SMILESCC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@@H](COCc2ccccc2)[C@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O[C@@H]2O[C@@H](C)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C78H85NO16/c1-54-68(84-46-59-32-16-6-17-33-59)72(86-48-61-36-20-8-21-37-61)74(88-50-63-40-24-10-25-41-63)77(90-54)95-75-73(87-49-62-38-22-9-23-39-62)69(85-47-60-34-18-7-19-35-60)65(52-82-44-57-28-12-4-13-29-57)93-78(75)94-70-66(53-83-45-58-30-14-5-15-31-58)92-76(89-51-64-42-26-11-27-43-64)67(79-55(2)80)71(70)91-56(3)81/h4-43,54,65-78H,44-53H2,1-3H3,(H,79,80)/t54-,65+,66-,67+,68-,69+,70-,71+,72-,73-,74-,75+,76-,77-,78-/m0/s1
InChIKeyTZFWBMJYGKCYCE-QGHJIQDGSA-N
MW1292.53 g/mol
LogP11.97
Rot. Bonds32

About [(2S,3R,4R,5R,6S)-3-acetamido-5-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4S,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate

[(2S,3R,4R,5R,6S)-3-acetamido-5-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4S,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate (PubChem CID 163018648) has the molecular formula C78H85NO16 and a molecular weight of 1292.53 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6S)-3-acetamido-5-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4S,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5R,6S)-3-acetamido-5-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4S,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate
PubChem CID163018648
Molecular FormulaC78H85NO16
Molecular Weight1292.53 g/mol
Exact Mass1291.59
IUPAC Name[(2S,3R,4R,5R,6S)-3-acetamido-5-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4S,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate
SMILESCC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@@H](COCc2ccccc2)[C@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O[C@@H]2O[C@@H](C)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@@H]1OC(C)=O
InChIInChI=1S/C78H85NO16/c1-54-68(84-46-59-32-16-6-17-33-59)72(86-48-61-36-20-8-21-37-61)74(88-50-63-40-24-10-25-41-63)77(90-54)95-75-73(87-49-62-38-22-9-23-39-62)69(85-47-60-34-18-7-19-35-60)65(52-82-44-57-28-12-4-13-29-57)93-78(75)94-70-66(53-83-45-58-30-14-5-15-31-58)92-76(89-51-64-42-26-11-27-43-64)67(79-55(2)80)71(70)91-56(3)81/h4-43,54,65-78H,44-53H2,1-3H3,(H,79,80)/t54-,65+,66-,67+,68-,69+,70-,71+,72-,73-,74-,75+,76-,77-,78-/m0/s1
InChIKeyTZFWBMJYGKCYCE-QGHJIQDGSA-N
XLogP11.97
TPSA175.39 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds32
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001292.53
LogP ≤ 511.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze [(2S,3R,4R,5R,6S)-3-acetamido-5-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4S,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[6-[5-acetamido-4-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 162932278
[(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
N-[(3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 45050683
[4-[3-acetamido-5-[4-[3-acetamido-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[5-acetamido-6-[3,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-diacetyloxyoxan-2-yl]methyl acetate
CID 177416555
[(4S,5S)-4-[(2S,4S,5S)-3-[(2S,4R)-3,6-dimethyl-5-phenylmethoxy-4-[(2S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,6-dimethyl-5-phenylmethoxyoxan-3-yl] acetate
CID 173478054
[(2R,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-[(4-methylphenyl)methoxymethyl]-3,6-bis(phenylmethoxy)oxan-4-yl]oxy-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
CID 100950363
[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 561002
[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 102331110
[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3-acetyloxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 2-chloroacetate
CID 134882754
N-[(3R,4R,5S,6R)-2-ethoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 102583190
[(4R,5S)-4-[(2S,4R,5S)-3-[(2S,4S,5S)-3,6-dimethyl-4-[(2S,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,6-dimethyl-5-phenylmethoxyoxan-3-yl] acetate
CID 59491135
(3S,4R,5R,6R)-2-methyl-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 167040761

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6S)-3-acetamido-5-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4S,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4R,5R,6S)-3-acetamido-5-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4S,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate (CID 163018648) is [(2S,3R,4R,5R,6S)-3-acetamido-5-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4S,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5R,6S)-3-acetamido-5-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4S,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5R,6S)-3-acetamido-5-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4S,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate is CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@@H](COCc2ccccc2)[C@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O[C@@H]2O[C@@H](C)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4R,5R,6S)-3-acetamido-5-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4S,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate?
The InChIKey is TZFWBMJYGKCYCE-QGHJIQDGSA-N. The full InChI is InChI=1S/C78H85NO16/c1-54-68(84-46-59-32-16-6-17-33-59)72(86-48-61-36-20-8-21-37-61)74(88-50-63-40-24-10-25-41-63)77(90-54)95-75-73(87-49-62-38-22-9-23-39-62)69(85-47-60-34-18-7-19-35-60)65(52-82-44-57-28-12-4-13-29-57)93-78(75)94-70-66(53-83-45-58-30-14-5-15-31-58)92-76(89-51-64-42-26-11-27-43-64)67(79-55(2)80)71(70)91-56(3)81/h4-43,54,65-78H,44-53H2,1-3H3,(H,79,80)/t54-,65+,66-,67+,68-,69+,70-,71+,72-,73-,74-,75+,76-,77-,78-/m0/s1.
What are the key properties of [(2S,3R,4R,5R,6S)-3-acetamido-5-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4S,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate?
[(2S,3R,4R,5R,6S)-3-acetamido-5-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4S,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate has a molecular weight of 1292.53 g/mol, XLogP of 11.97, 32 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R,6S)-3-acetamido-5-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4S,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate is sourced from PubChem (CID 163018648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).