[(2S,3S,4R,5S)-5-azido-2,3,4-tris(phenylmethoxy)-6-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexyl] 2,2-dimethylpropanoate

C66H73N3O11 — CID 54589947

IUPAC[(2S,3S,4R,5S)-5-azido-2,3,4-tris(phenylmethoxy)-6-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](CO[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C66H73N3O11/c1-66(2,3)65(70)79-48-57(72-40-50-27-13-5-14-28-50)60(74-42-52-31-17-7-18-32-52)59(73-41-51-29-15-6-16-30-51)56(68-69-67)46-78-64-63(77-45-55-37-23-10-24-38-55)62(76-44-54-35-21-9-22-36-54)61(75-43-53-33-19-8-20-34-53)58(80-64)47-71-39-49-25-11-4-12-26-49/h4-38,56-64H,39-48H2,1-3H3/t56-,57-,58+,59+,60+,61-,62-,63+,64-/m0/s1
InChIKeyDXLRJKYTERTQBI-FOMJHTDVSA-N
MW1084.32 g/mol
LogP12.73
Rot. Bonds31

About [(2S,3S,4R,5S)-5-azido-2,3,4-tris(phenylmethoxy)-6-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexyl] 2,2-dimethylpropanoate

[(2S,3S,4R,5S)-5-azido-2,3,4-tris(phenylmethoxy)-6-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexyl] 2,2-dimethylpropanoate (PubChem CID 54589947) has the molecular formula C66H73N3O11 and a molecular weight of 1084.32 g/mol. Its IUPAC name is [(2S,3S,4R,5S)-5-azido-2,3,4-tris(phenylmethoxy)-6-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,3S,4R,5S)-5-azido-2,3,4-tris(phenylmethoxy)-6-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexyl] 2,2-dimethylpropanoate
PubChem CID54589947
Molecular FormulaC66H73N3O11
Molecular Weight1084.32 g/mol
Exact Mass1083.52
IUPAC Name[(2S,3S,4R,5S)-5-azido-2,3,4-tris(phenylmethoxy)-6-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](CO[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C66H73N3O11/c1-66(2,3)65(70)79-48-57(72-40-50-27-13-5-14-28-50)60(74-42-52-31-17-7-18-32-52)59(73-41-51-29-15-6-16-30-51)56(68-69-67)46-78-64-63(77-45-55-37-23-10-24-38-55)62(76-44-54-35-21-9-22-36-54)61(75-43-53-33-19-8-20-34-53)58(80-64)47-71-39-49-25-11-4-12-26-49/h4-38,56-64H,39-48H2,1-3H3/t56-,57-,58+,59+,60+,61-,62-,63+,64-/m0/s1
InChIKeyDXLRJKYTERTQBI-FOMJHTDVSA-N
XLogP12.73
TPSA158.13 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001084.32
LogP ≤ 512.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(2S,3S,4R,5S)-5-azido-2,3,4-tris(phenylmethoxy)-6-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

(4R,5S,6S)-6-azido-1-phenyl-5-phenylmethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhept-2-yn-4-ol
CID 23628566
(3R,4S,5S,6R)-2-[(2S,4R)-2-azido-3,4-bis[(4-methoxyphenyl)methoxy]octadecoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11854013
(2S,3R,4R,5S,6R)-3-azido-2-[(2R,3S,4R,5R)-5-azido-1,3,4,6-tetrakis(phenylmethoxy)hexan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11607699
(2R,3S,4S)-4-amino-3-phenylmethoxy-5-[(2S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypentan-2-ol
CID 174135985
[(2R,3R,4S,5R,6S)-6-[(2S,3S,4R)-2-azido-3,4-bis(phenylmethoxy)octadecoxy]-3-[(2S,3R,4S,5S,6R)-4-[(2R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,5-bis(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 24749192
1,3-bis[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-ol
CID 59819467
(2R)-2-azido-3-[(1R,2S,3R,4R,5S,6S)-2-[(4-methoxyphenyl)methoxy]-4,5,6-tris(phenylmethoxy)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxypropan-1-ol
CID 11423426
(2R,3R,4R,5R)-4-phenylmethoxy-2-(phenylmethoxymethyl)-3-prop-2-enoxy-5-[(2S,3R,4R)-2,3,4-tris(phenylmethoxy)-5-prop-2-enoxypentoxy]oxolane
CID 14211901
methyl (2S)-2-azido-4-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate
CID 11125216
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hexan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102034826
(2R,3R,4R,6E)-6-hydroxyimino-3,4-bis(phenylmethoxy)-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexan-2-ol
CID 11411919
(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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S)-5-azido-2,3,4-tris(phenylmethoxy)-6-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S,3S,4R,5S)-5-azido-2,3,4-tris(phenylmethoxy)-6-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexyl] 2,2-dimethylpropanoate (CID 54589947) is [(2S,3S,4R,5S)-5-azido-2,3,4-tris(phenylmethoxy)-6-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,3S,4R,5S)-5-azido-2,3,4-tris(phenylmethoxy)-6-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,3S,4R,5S)-5-azido-2,3,4-tris(phenylmethoxy)-6-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](CO[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)N=[N+]=[N-].
What is the InChIKey of [(2S,3S,4R,5S)-5-azido-2,3,4-tris(phenylmethoxy)-6-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexyl] 2,2-dimethylpropanoate?
The InChIKey is DXLRJKYTERTQBI-FOMJHTDVSA-N. The full InChI is InChI=1S/C66H73N3O11/c1-66(2,3)65(70)79-48-57(72-40-50-27-13-5-14-28-50)60(74-42-52-31-17-7-18-32-52)59(73-41-51-29-15-6-16-30-51)56(68-69-67)46-78-64-63(77-45-55-37-23-10-24-38-55)62(76-44-54-35-21-9-22-36-54)61(75-43-53-33-19-8-20-34-53)58(80-64)47-71-39-49-25-11-4-12-26-49/h4-38,56-64H,39-48H2,1-3H3/t56-,57-,58+,59+,60+,61-,62-,63+,64-/m0/s1.
What are the key properties of [(2S,3S,4R,5S)-5-azido-2,3,4-tris(phenylmethoxy)-6-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexyl] 2,2-dimethylpropanoate?
[(2S,3S,4R,5S)-5-azido-2,3,4-tris(phenylmethoxy)-6-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexyl] 2,2-dimethylpropanoate has a molecular weight of 1084.32 g/mol, XLogP of 12.73, 31 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S)-5-azido-2,3,4-tris(phenylmethoxy)-6-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 54589947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).