[5-(3-azido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl)oxy-6-(hydroxymethyl)-4-phenylmethoxy-2-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-3-yl] benzoate;methyl 3-(3-azido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl)oxy-5-benzoyloxy-6-heptoxy-4-phenylmethoxyoxane-2-carboxylate

C92H115N7O21 — CID 158034291

IUPAC[5-(3-azido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl)oxy-6-(hydroxymethyl)-4-phenylmethoxy-2-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-3-yl] benzoate;methyl 3-(3-azido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl)oxy-5-benzoyloxy-6-heptoxy-4-phenylmethoxyoxane-2-carboxylate
SMILESCCC1OC(OC2C(CO)OC(OCCCCCCNC(=O)OCc3ccccc3)C(OC(=O)c3ccccc3)C2OCc2ccccc2)C(N=[N+]=[N-])C(OCc2ccccc2)C1C.CCCCCCCOC1OC(C(=O)OC)C(OC2OC(CC)C(C)C(OCc3ccccc3)C2N=[N+]=[N-])C(OCc2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C49H60N4O11.C43H55N3O10/c1-3-39-34(2)42(58-31-35-20-10-6-11-21-35)41(52-53-50)47(61-39)64-43-40(30-54)62-48(57-29-19-5-4-18-28-51-49(56)60-33-37-24-14-8-15-25-37)45(63-46(55)38-26-16-9-17-27-38)44(43)59-32-36-22-12-7-13-23-36;1-5-7-8-9-19-26-50-43-39(54-40(47)32-24-17-12-18-25-32)36(52-28-31-22-15-11-16-23-31)37(38(56-43)41(48)49-4)55-42-34(45-46-44)35(29(3)33(6-2)53-42)51-27-30-20-13-10-14-21-30/h6-17,20-27,34,39-45,47-48,54H,3-5,18-19,28-33H2,1-2H3,(H,51,56);10-18,20-25,29,33-39,42-43H,5-9,19,26-28H2,1-4H3
InChIKeyFHOCACTZGBWDBF-UHFFFAOYSA-N
MW1654.96 g/mol
LogP16.54
Rot. Bonds43

About [5-(3-azido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl)oxy-6-(hydroxymethyl)-4-phenylmethoxy-2-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-3-yl] benzoate;methyl 3-(3-azido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl)oxy-5-benzoyloxy-6-heptoxy-4-phenylmethoxyoxane-2-carboxylate

[5-(3-azido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl)oxy-6-(hydroxymethyl)-4-phenylmethoxy-2-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-3-yl] benzoate;methyl 3-(3-azido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl)oxy-5-benzoyloxy-6-heptoxy-4-phenylmethoxyoxane-2-carboxylate (PubChem CID 158034291) has the molecular formula C92H115N7O21 and a molecular weight of 1654.96 g/mol. Its IUPAC name is [5-(3-azido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl)oxy-6-(hydroxymethyl)-4-phenylmethoxy-2-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-3-yl] benzoate;methyl 3-(3-azido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl)oxy-5-benzoyloxy-6-heptoxy-4-phenylmethoxyoxane-2-carboxylate.

Molecular Properties

Compound Name[5-(3-azido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl)oxy-6-(hydroxymethyl)-4-phenylmethoxy-2-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-3-yl] benzoate;methyl 3-(3-azido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl)oxy-5-benzoyloxy-6-heptoxy-4-phenylmethoxyoxane-2-carboxylate
PubChem CID158034291
Molecular FormulaC92H115N7O21
Molecular Weight1654.96 g/mol
Exact Mass1653.81
IUPAC Name[5-(3-azido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl)oxy-6-(hydroxymethyl)-4-phenylmethoxy-2-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-3-yl] benzoate;methyl 3-(3-azido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl)oxy-5-benzoyloxy-6-heptoxy-4-phenylmethoxyoxane-2-carboxylate
SMILESCCC1OC(OC2C(CO)OC(OCCCCCCNC(=O)OCc3ccccc3)C(OC(=O)c3ccccc3)C2OCc2ccccc2)C(N=[N+]=[N-])C(OCc2ccccc2)C1C.CCCCCCCOC1OC(C(=O)OC)C(OC2OC(CC)C(C)C(OCc3ccccc3)C2N=[N+]=[N-])C(OCc2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C49H60N4O11.C43H55N3O10/c1-3-39-34(2)42(58-31-35-20-10-6-11-21-35)41(52-53-50)47(61-39)64-43-40(30-54)62-48(57-29-19-5-4-18-28-51-49(56)60-33-37-24-14-8-15-25-37)45(63-46(55)38-26-16-9-17-27-38)44(43)59-32-36-22-12-7-13-23-36;1-5-7-8-9-19-26-50-43-39(54-40(47)32-24-17-12-18-25-32)36(52-28-31-22-15-11-16-23-31)37(38(56-43)41(48)49-4)55-42-34(45-46-44)35(29(3)33(6-2)53-42)51-27-30-20-13-10-14-21-30/h6-17,20-27,34,39-45,47-48,54H,3-5,18-19,28-33H2,1-2H3,(H,51,56);10-18,20-25,29,33-39,42-43H,5-9,19,26-28H2,1-4H3
InChIKeyFHOCACTZGBWDBF-UHFFFAOYSA-N
XLogP16.54
TPSA345.74 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds43
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001654.96
LogP ≤ 516.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

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 [5-(3-azido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl)oxy-6-(hydroxymethyl)-4-phenylmethoxy-2-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-3-yl] benzoate;methyl 3-(3-azido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl)oxy-5-benzoyloxy-6-heptoxy-4-phenylmethoxyoxane-2-carboxylate with MolForge

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Related Compounds

methyl (3S,4S,6R)-3-[(2R,4R,5R)-3-azido-6-ethyl-5-hydroxy-4-phenylmethoxyoxan-2-yl]oxy-4,5-dibenzoyloxy-6-phenylmethoxyoxane-2-carboxylate
CID 90949111
methyl (3S,6R)-6-[(3S,6S)-5-azido-6-[(3R,6R)-6-[(3S,6S)-5-azido-2-(benzoyloxymethyl)-4-butoxy-6-methoxyoxan-3-yl]oxy-5-benzoyloxy-4-butoxy-2-methoxycarbonyloxan-3-yl]oxy-4-benzoyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,5S)-3-azido-6-(benzoyloxymethyl)-4,5-dibutoxyoxan-2-yl]oxy-4,5-dibutoxyoxane-2-carboxylate
CID 88864284
methyl (3R,4S,6R)-6-[(3R,4R,6S)-5-azido-6-[(3R,4R,6R)-6-[(3R,4R,6R)-5-azido-2-(benzoyloxymethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]oxy-4-benzoyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5R)-3-azido-6-(benzoyloxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 146029891
[(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
[(4S,5S)-5-azido-6-[(2S,3R,6S)-6-[(4S,5S)-5-azido-2-ethyl-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-ethyl-4-phenylmethoxyoxan-3-yl]oxy-3-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 91571162
methyl (3S,4R,6R)-3-[(2R,4S,5S)-3-azido-6-ethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-[(3S,5S,6S)-5-azido-2-ethyl-4,6-dimethyloxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 89172691
methyl (3S,4R,6R)-6-[(3S,4S,6S)-5-azido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-[(2R,4S,5S)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxyoxane-2-carboxylate
CID 91283766
methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylate
CID 122217992
methyl (2R,3S,6S)-3-[(2S,4R,5R)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylate
CID 59621088
[(2S,4S,5S)-2-[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6R)-5-acetyloxy-2-ethyl-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 88878992
methyl (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-azido-6-[(2R,3S,4S,5R,6R)-5-benzoyloxy-2-methoxycarbonyl-4-phenylmethoxy-6-propan-2-yloxyoxan-3-yl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3-azido-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxyoxane-2-carboxylate
CID 10855327
methyl (2R,3S,6R)-3-[(2R,3S,5S)-5-[(2R,4R,5S)-6-acetyl-3-acetyloxy-5-methyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-6-ethyl-4-methyloxan-2-yl]oxy-5-acetyloxy-6-[(2S,3S,6S)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-2-ethyl-4-methyloxan-3-yl]oxy-4-methyloxane-2-carboxylate
CID 158613526

Frequently Asked Questions

What is the IUPAC name of [5-(3-azido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl)oxy-6-(hydroxymethyl)-4-phenylmethoxy-2-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-3-yl] benzoate;methyl 3-(3-azido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl)oxy-5-benzoyloxy-6-heptoxy-4-phenylmethoxyoxane-2-carboxylate?
The IUPAC name of [5-(3-azido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl)oxy-6-(hydroxymethyl)-4-phenylmethoxy-2-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-3-yl] benzoate;methyl 3-(3-azido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl)oxy-5-benzoyloxy-6-heptoxy-4-phenylmethoxyoxane-2-carboxylate (CID 158034291) is [5-(3-azido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl)oxy-6-(hydroxymethyl)-4-phenylmethoxy-2-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-3-yl] benzoate;methyl 3-(3-azido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl)oxy-5-benzoyloxy-6-heptoxy-4-phenylmethoxyoxane-2-carboxylate.
What is the SMILES notation for [5-(3-azido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl)oxy-6-(hydroxymethyl)-4-phenylmethoxy-2-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-3-yl] benzoate;methyl 3-(3-azido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl)oxy-5-benzoyloxy-6-heptoxy-4-phenylmethoxyoxane-2-carboxylate?
The canonical SMILES for [5-(3-azido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl)oxy-6-(hydroxymethyl)-4-phenylmethoxy-2-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-3-yl] benzoate;methyl 3-(3-azido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl)oxy-5-benzoyloxy-6-heptoxy-4-phenylmethoxyoxane-2-carboxylate is CCC1OC(OC2C(CO)OC(OCCCCCCNC(=O)OCc3ccccc3)C(OC(=O)c3ccccc3)C2OCc2ccccc2)C(N=[N+]=[N-])C(OCc2ccccc2)C1C.CCCCCCCOC1OC(C(=O)OC)C(OC2OC(CC)C(C)C(OCc3ccccc3)C2N=[N+]=[N-])C(OCc2ccccc2)C1OC(=O)c1ccccc1.
What is the InChIKey of [5-(3-azido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl)oxy-6-(hydroxymethyl)-4-phenylmethoxy-2-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-3-yl] benzoate;methyl 3-(3-azido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl)oxy-5-benzoyloxy-6-heptoxy-4-phenylmethoxyoxane-2-carboxylate?
The InChIKey is FHOCACTZGBWDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H60N4O11.C43H55N3O10/c1-3-39-34(2)42(58-31-35-20-10-6-11-21-35)41(52-53-50)47(61-39)64-43-40(30-54)62-48(57-29-19-5-4-18-28-51-49(56)60-33-37-24-14-8-15-25-37)45(63-46(55)38-26-16-9-17-27-38)44(43)59-32-36-22-12-7-13-23-36;1-5-7-8-9-19-26-50-43-39(54-40(47)32-24-17-12-18-25-32)36(52-28-31-22-15-11-16-23-31)37(38(56-43)41(48)49-4)55-42-34(45-46-44)35(29(3)33(6-2)53-42)51-27-30-20-13-10-14-21-30/h6-17,20-27,34,39-45,47-48,54H,3-5,18-19,28-33H2,1-2H3,(H,51,56);10-18,20-25,29,33-39,42-43H,5-9,19,26-28H2,1-4H3.
What are the key properties of [5-(3-azido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl)oxy-6-(hydroxymethyl)-4-phenylmethoxy-2-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-3-yl] benzoate;methyl 3-(3-azido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl)oxy-5-benzoyloxy-6-heptoxy-4-phenylmethoxyoxane-2-carboxylate?
[5-(3-azido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl)oxy-6-(hydroxymethyl)-4-phenylmethoxy-2-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-3-yl] benzoate;methyl 3-(3-azido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl)oxy-5-benzoyloxy-6-heptoxy-4-phenylmethoxyoxane-2-carboxylate has a molecular weight of 1654.96 g/mol, XLogP of 16.54, 43 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-azido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl)oxy-6-(hydroxymethyl)-4-phenylmethoxy-2-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-3-yl] benzoate;methyl 3-(3-azido-6-ethyl-5-methyl-4-phenylmethoxyoxan-2-yl)oxy-5-benzoyloxy-6-heptoxy-4-phenylmethoxyoxane-2-carboxylate is sourced from PubChem (CID 158034291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).