[(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

C63H62N2O16 — CID 173235590

IUPAC[(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
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(OC)c3)cc2n(C)c1=O
InChIInChI=1S/C63H62N2O16/c1-5-6-7-8-9-22-35-75-56-53(46-33-32-45(38-47(46)65(2)58(56)68)64-51(66)34-31-40-36-48(73-3)52(67)49(37-40)74-4)81-63-57(80-62(72)44-29-20-13-21-30-44)55(79-61(71)43-27-18-12-19-28-43)54(78-60(70)42-25-16-11-17-26-42)50(77-63)39-76-59(69)41-23-14-10-15-24-41/h10-21,23-34,36-38,50,54-55,57,63,67H,5-9,22,35,39H2,1-4H3,(H,64,66)/t50-,54-,55+,57-,63+/m1/s1
InChIKeyKQPRKGQYMPKKJX-BXKCWMODSA-N
MW1103.19 g/mol
LogP10.29
Rot. Bonds24

About [(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

[(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 (PubChem CID 173235590) has the molecular formula C63H62N2O16 and a molecular weight of 1103.19 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID173235590
Molecular FormulaC63H62N2O16
Molecular Weight1103.19 g/mol
Exact Mass1102.41
IUPAC Name[(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
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(OC)c3)cc2n(C)c1=O
InChIInChI=1S/C63H62N2O16/c1-5-6-7-8-9-22-35-75-56-53(46-33-32-45(38-47(46)65(2)58(56)68)64-51(66)34-31-40-36-48(73-3)52(67)49(37-40)74-4)81-63-57(80-62(72)44-29-20-13-21-30-44)55(79-61(71)43-27-18-12-19-28-43)54(78-60(70)42-25-16-11-17-26-42)50(77-63)39-76-59(69)41-23-14-10-15-24-41/h10-21,23-34,36-38,50,54-55,57,63,67H,5-9,22,35,39H2,1-4H3,(H,64,66)/t50-,54-,55+,57-,63+/m1/s1
InChIKeyKQPRKGQYMPKKJX-BXKCWMODSA-N
XLogP10.29
TPSA222.68 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.19
LogP ≤ 510.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

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,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 with MolForge

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Related Compounds

[(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
[(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
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-butoxy-4-hydroxy-2-oxochromen-7-yl)oxyoxan-2-yl]methyl benzoate
CID 54728448
(E)-N-[1-hexyl-3-hydroxy-4-(3-methylbut-2-enoxy)-2-oxoquinolin-7-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 21217791
[(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
3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(4-hydroxy-1-methyl-8-octoxy-2-oxoquinolin-7-yl)prop-2-enamide
CID 67309500
[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
[7-octoxy-2-oxo-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate
CID 54242086

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 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(OC)c3)cc2n(C)c1=O.
What is the InChIKey of [(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?
The InChIKey is KQPRKGQYMPKKJX-BXKCWMODSA-N. The full InChI is InChI=1S/C63H62N2O16/c1-5-6-7-8-9-22-35-75-56-53(46-33-32-45(38-47(46)65(2)58(56)68)64-51(66)34-31-40-36-48(73-3)52(67)49(37-40)74-4)81-63-57(80-62(72)44-29-20-13-21-30-44)55(79-61(71)43-27-18-12-19-28-43)54(78-60(70)42-25-16-11-17-26-42)50(77-63)39-76-59(69)41-23-14-10-15-24-41/h10-21,23-34,36-38,50,54-55,57,63,67H,5-9,22,35,39H2,1-4H3,(H,64,66)/t50-,54-,55+,57-,63+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1103.19 g/mol, XLogP of 10.29, 24 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 173235590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).