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

C69H86N4O18 — CID 11094437

IUPAC[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3S,4S,5R,6R)-2-octoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-diacetyloxy-2-(azidomethyl)oxan-3-yl] acetate
SMILESCCCCCCCCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](CN=[N+]=[N-])[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OCc2ccccc2)[C@H]1NC(C)=O
InChIInChI=1S/C69H86N4O18/c1-6-7-8-9-10-26-37-80-68-65(63(83-43-54-35-24-15-25-36-54)59(81-41-52-31-20-13-21-32-52)56(89-68)44-78-39-50-27-16-11-17-28-50)91-67-58(72-46(2)74)62(82-42-53-33-22-14-23-34-53)61(57(88-67)45-79-40-51-29-18-12-19-30-51)90-69-66(86-49(5)77)64(85-48(4)76)60(84-47(3)75)55(87-69)38-71-73-70/h11-25,27-36,55-69H,6-10,26,37-45H2,1-5H3,(H,72,74)/t55-,56-,57-,58-,59-,60+,61-,62-,63+,64+,65+,66-,67+,68+,69+/m1/s1
InChIKeyBDGYRCQODBYRCQ-YFSGMBCESA-N
MW1259.46 g/mol
LogP10.11
Rot. Bonds35

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

[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3S,4S,5R,6R)-2-octoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-diacetyloxy-2-(azidomethyl)oxan-3-yl] acetate (PubChem CID 11094437) has the molecular formula C69H86N4O18 and a molecular weight of 1259.46 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3S,4S,5R,6R)-2-octoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-diacetyloxy-2-(azidomethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3S,4S,5R,6R)-2-octoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-diacetyloxy-2-(azidomethyl)oxan-3-yl] acetate
PubChem CID11094437
Molecular FormulaC69H86N4O18
Molecular Weight1259.46 g/mol
Exact Mass1258.59
IUPAC Name[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3S,4S,5R,6R)-2-octoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-diacetyloxy-2-(azidomethyl)oxan-3-yl] acetate
SMILESCCCCCCCCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](CN=[N+]=[N-])[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OCc2ccccc2)[C@H]1NC(C)=O
InChIInChI=1S/C69H86N4O18/c1-6-7-8-9-10-26-37-80-68-65(63(83-43-54-35-24-15-25-36-54)59(81-41-52-31-20-13-21-32-52)56(89-68)44-78-39-50-27-16-11-17-28-50)91-67-58(72-46(2)74)62(82-42-53-33-22-14-23-34-53)61(57(88-67)45-79-40-51-29-18-12-19-30-51)90-69-66(86-49(5)77)64(85-48(4)76)60(84-47(3)75)55(87-69)38-71-73-70/h11-25,27-36,55-69H,6-10,26,37-45H2,1-5H3,(H,72,74)/t55-,56-,57-,58-,59-,60+,61-,62-,63+,64+,65+,66-,67+,68+,69+/m1/s1
InChIKeyBDGYRCQODBYRCQ-YFSGMBCESA-N
XLogP10.11
TPSA258.29 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds35
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001259.46
LogP ≤ 510.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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

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Related Compounds

[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-2-octoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxyoxan-2-yl]methyl acetate
CID 102251619
[(2R,3R,4S,5R,6R)-4-acetyloxy-6-[(2R,3R,4R,5R)-4,5-diacetyloxy-2-(azidomethyl)oxolan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 101072321
[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
[5-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-2-pent-4-enoxy-4-phenylmethoxyoxan-3-yl] acetate
CID 58627410
[(2R,3S,4S,5R,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-(6-azidohexoxy)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-diacetyloxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 122394304
methyl 9-[(2R,3R,4R,5S,6R)-3-acetamido-4-acetyloxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxynonanoate
CID 101470519
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-decoxy-3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 11967169
[6-[5-acetamido-6-(9-methoxy-9-oxononoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-acetyloxy-5-benzoyloxy-4-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 162805911
[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,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-octoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate
CID 131723893
[(2R,4aR,6S,7R,8S,8aR)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-octoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-8-phenylmethoxy-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]dioxin-7-yl] acetate
CID 10629544

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3S,4S,5R,6R)-2-octoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-diacetyloxy-2-(azidomethyl)oxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3S,4S,5R,6R)-2-octoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-diacetyloxy-2-(azidomethyl)oxan-3-yl] acetate (CID 11094437) is [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3S,4S,5R,6R)-2-octoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-diacetyloxy-2-(azidomethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3S,4S,5R,6R)-2-octoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-diacetyloxy-2-(azidomethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3S,4S,5R,6R)-2-octoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-diacetyloxy-2-(azidomethyl)oxan-3-yl] acetate is CCCCCCCCO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](CN=[N+]=[N-])[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OCc2ccccc2)[C@H]1NC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3S,4S,5R,6R)-2-octoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-diacetyloxy-2-(azidomethyl)oxan-3-yl] acetate?
The InChIKey is BDGYRCQODBYRCQ-YFSGMBCESA-N. The full InChI is InChI=1S/C69H86N4O18/c1-6-7-8-9-10-26-37-80-68-65(63(83-43-54-35-24-15-25-36-54)59(81-41-52-31-20-13-21-32-52)56(89-68)44-78-39-50-27-16-11-17-28-50)91-67-58(72-46(2)74)62(82-42-53-33-22-14-23-34-53)61(57(88-67)45-79-40-51-29-18-12-19-30-51)90-69-66(86-49(5)77)64(85-48(4)76)60(84-47(3)75)55(87-69)38-71-73-70/h11-25,27-36,55-69H,6-10,26,37-45H2,1-5H3,(H,72,74)/t55-,56-,57-,58-,59-,60+,61-,62-,63+,64+,65+,66-,67+,68+,69+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3S,4S,5R,6R)-2-octoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-diacetyloxy-2-(azidomethyl)oxan-3-yl] acetate?
[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3S,4S,5R,6R)-2-octoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-diacetyloxy-2-(azidomethyl)oxan-3-yl] acetate has a molecular weight of 1259.46 g/mol, XLogP of 10.11, 35 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3S,4S,5R,6R)-2-octoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-diacetyloxy-2-(azidomethyl)oxan-3-yl] acetate is sourced from PubChem (CID 11094437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).