[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[7-[3-[3,5-dimethoxy-4-[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoylamino]-1-methyl-3-octoxy-2-oxoquinolin-4-yl]oxyoxan-2-yl]methyl benzoate

C97H88N2O25 — CID 173235871

IUPAC[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[7-[3-[3,5-dimethoxy-4-[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoylamino]-1-methyl-3-octoxy-2-oxoquinolin-4-yl]oxyoxan-2-yl]methyl benzoate
SMILESCCCCCCCCOc1c(O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c2ccc(NC(=O)C=Cc3cc(OC)c(O[C@H]4O[C@H](COC(=O)c5ccccc5)[C@@H](OC(=O)c5ccccc5)[C@H](OC(=O)c5ccccc5)[C@@H]4OC(=O)c4ccccc4)c(OC)c3)cc2n(C)c1=O
InChIInChI=1S/C97H88N2O25/c1-5-6-7-8-9-34-55-112-84-78(123-96-85(121-94(108)68-47-30-16-31-48-68)82(119-92(106)66-43-26-14-27-44-66)80(117-90(104)64-39-22-12-23-40-64)75(115-96)59-113-88(102)62-35-18-10-19-36-62)71-53-52-70(58-72(71)99(2)87(84)101)98-77(100)54-51-61-56-73(110-3)79(74(57-61)111-4)124-97-86(122-95(109)69-49-32-17-33-50-69)83(120-93(107)67-45-28-15-29-46-67)81(118-91(105)65-41-24-13-25-42-65)76(116-97)60-114-89(103)63-37-20-11-21-38-63/h10-33,35-54,56-58,75-76,80-83,85-86,96-97H,5-9,34,55,59-60H2,1-4H3,(H,98,100)/t75-,76-,80-,81-,82+,83+,85+,86+,96-,97-/m1/s1
InChIKeyREWVDKBBXQACCA-GWKCSYHVSA-N
MW1681.76 g/mol
LogP15.22
Rot. Bonds35

About [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[7-[3-[3,5-dimethoxy-4-[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoylamino]-1-methyl-3-octoxy-2-oxoquinolin-4-yl]oxyoxan-2-yl]methyl benzoate

[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[7-[3-[3,5-dimethoxy-4-[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoylamino]-1-methyl-3-octoxy-2-oxoquinolin-4-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 173235871) has the molecular formula C97H88N2O25 and a molecular weight of 1681.76 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[7-[3-[3,5-dimethoxy-4-[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoylamino]-1-methyl-3-octoxy-2-oxoquinolin-4-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[7-[3-[3,5-dimethoxy-4-[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoylamino]-1-methyl-3-octoxy-2-oxoquinolin-4-yl]oxyoxan-2-yl]methyl benzoate
PubChem CID173235871
Molecular FormulaC97H88N2O25
Molecular Weight1681.76 g/mol
Exact Mass1680.57
IUPAC Name[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[7-[3-[3,5-dimethoxy-4-[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoylamino]-1-methyl-3-octoxy-2-oxoquinolin-4-yl]oxyoxan-2-yl]methyl benzoate
SMILESCCCCCCCCOc1c(O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c2ccc(NC(=O)C=Cc3cc(OC)c(O[C@H]4O[C@H](COC(=O)c5ccccc5)[C@@H](OC(=O)c5ccccc5)[C@H](OC(=O)c5ccccc5)[C@@H]4OC(=O)c4ccccc4)c(OC)c3)cc2n(C)c1=O
InChIInChI=1S/C97H88N2O25/c1-5-6-7-8-9-34-55-112-84-78(123-96-85(121-94(108)68-47-30-16-31-48-68)82(119-92(106)66-43-26-14-27-44-66)80(117-90(104)64-39-22-12-23-40-64)75(115-96)59-113-88(102)62-35-18-10-19-36-62)71-53-52-70(58-72(71)99(2)87(84)101)98-77(100)54-51-61-56-73(110-3)79(74(57-61)111-4)124-97-86(122-95(109)69-49-32-17-33-50-69)83(120-93(107)67-45-28-15-29-46-67)81(118-91(105)65-41-24-13-25-42-65)76(116-97)60-114-89(103)63-37-20-11-21-38-63/h10-33,35-54,56-58,75-76,80-83,85-86,96-97H,5-9,34,55,59-60H2,1-4H3,(H,98,100)/t75-,76-,80-,81-,82+,83+,85+,86+,96-,97-/m1/s1
InChIKeyREWVDKBBXQACCA-GWKCSYHVSA-N
XLogP15.22
TPSA326.11 Ų
H-Bond Donors1
H-Bond Acceptors26
Rotatable Bonds35
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001681.76
LogP ≤ 515.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[7-[3-[3,5-dimethoxy-4-[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoylamino]-1-methyl-3-octoxy-2-oxoquinolin-4-yl]oxyoxan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-[7-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoylamino]-1-methyl-3-octoxy-2-oxoquinolin-4-yl]oxyoxan-2-yl]methyl benzoate
CID 173235590
2-[[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyphenyl]methylidene]butanoic acid
CID 70231253
[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(3-decoxy-4-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl benzoate
CID 54728892
[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(3-decoxy-4-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl benzoate
CID 57127258
N-(3-butoxy-4-hydroxy-1-methyl-2-oxoquinolin-7-yl)-3-phenylprop-2-enamide
CID 54728800
[(2R,3S,4S,5R,6S)-6-(3-acetyloxy-4-octoxy-2-oxochromen-7-yl)oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 22867609
N-[3-(3,7-dimethylocta-2,6-dienoxy)-4-hexoxy-1-methyl-2-oxoquinolin-7-yl]-3-phenylprop-2-enamide
CID 54572786
[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(3-butoxy-4-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl benzoate
CID 54728448
[7-octoxy-2-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate
CID 54242085
[(2R,3S,4S,5R)-3,4,5-tribenzoyloxy-6-[2-(octadecanoylamino)ethoxy]oxan-2-yl]methyl benzoate
CID 90936285
[4-hexoxy-1-octyl-2-oxo-7-[[(E)-3-phenylprop-2-enoyl]amino]quinolin-3-yl] acetate
CID 23301167
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 124523751

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[7-[3-[3,5-dimethoxy-4-[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoylamino]-1-methyl-3-octoxy-2-oxoquinolin-4-yl]oxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[7-[3-[3,5-dimethoxy-4-[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoylamino]-1-methyl-3-octoxy-2-oxoquinolin-4-yl]oxyoxan-2-yl]methyl benzoate (CID 173235871) is [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[7-[3-[3,5-dimethoxy-4-[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoylamino]-1-methyl-3-octoxy-2-oxoquinolin-4-yl]oxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[7-[3-[3,5-dimethoxy-4-[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoylamino]-1-methyl-3-octoxy-2-oxoquinolin-4-yl]oxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[7-[3-[3,5-dimethoxy-4-[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoylamino]-1-methyl-3-octoxy-2-oxoquinolin-4-yl]oxyoxan-2-yl]methyl benzoate is CCCCCCCCOc1c(O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)c2ccc(NC(=O)C=Cc3cc(OC)c(O[C@H]4O[C@H](COC(=O)c5ccccc5)[C@@H](OC(=O)c5ccccc5)[C@H](OC(=O)c5ccccc5)[C@@H]4OC(=O)c4ccccc4)c(OC)c3)cc2n(C)c1=O.
What is the InChIKey of [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[7-[3-[3,5-dimethoxy-4-[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoylamino]-1-methyl-3-octoxy-2-oxoquinolin-4-yl]oxyoxan-2-yl]methyl benzoate?
The InChIKey is REWVDKBBXQACCA-GWKCSYHVSA-N. The full InChI is InChI=1S/C97H88N2O25/c1-5-6-7-8-9-34-55-112-84-78(123-96-85(121-94(108)68-47-30-16-31-48-68)82(119-92(106)66-43-26-14-27-44-66)80(117-90(104)64-39-22-12-23-40-64)75(115-96)59-113-88(102)62-35-18-10-19-36-62)71-53-52-70(58-72(71)99(2)87(84)101)98-77(100)54-51-61-56-73(110-3)79(74(57-61)111-4)124-97-86(122-95(109)69-49-32-17-33-50-69)83(120-93(107)67-45-28-15-29-46-67)81(118-91(105)65-41-24-13-25-42-65)76(116-97)60-114-89(103)63-37-20-11-21-38-63/h10-33,35-54,56-58,75-76,80-83,85-86,96-97H,5-9,34,55,59-60H2,1-4H3,(H,98,100)/t75-,76-,80-,81-,82+,83+,85+,86+,96-,97-/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[7-[3-[3,5-dimethoxy-4-[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoylamino]-1-methyl-3-octoxy-2-oxoquinolin-4-yl]oxyoxan-2-yl]methyl benzoate?
[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[7-[3-[3,5-dimethoxy-4-[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoylamino]-1-methyl-3-octoxy-2-oxoquinolin-4-yl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 1681.76 g/mol, XLogP of 15.22, 35 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[7-[3-[3,5-dimethoxy-4-[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoylamino]-1-methyl-3-octoxy-2-oxoquinolin-4-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 173235871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).