8-O-[7-hydroxy-18-[10-[12-hydroxy-13-[2-[(3S)-2-methoxycarbonyl-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]acetyl]oxyoctadec-9-enoyl]oxydecoxy]-18-oxooctadec-9-en-6-yl] 2-O-methyl (3R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate

C79H121FN2O14 — CID 123482806

IUPAC8-O-[7-hydroxy-18-[10-[12-hydroxy-13-[2-[(3S)-2-methoxycarbonyl-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]acetyl]oxyoctadec-9-enoyl]oxydecoxy]-18-oxooctadec-9-en-6-yl] 2-O-methyl (3R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
SMILESCCCCCC(OC(=O)CN1C2CCC1C(C(=O)OC)[C@@H](c1ccccc1)C2)C(O)CC=CCCCCCCCC(=O)OCCCCCCCCCCOC(=O)CCCCCCCC=CCC(O)C(CCCCC)OC(=O)N1C2CCC1C(C(=O)OC)[C@H](c1ccc(F)cc1)C2
InChIInChI=1S/C79H121FN2O14/c1-5-7-28-42-70(95-74(87)58-81-62-50-52-66(81)75(77(88)91-3)64(56-62)59-38-30-27-31-39-59)68(83)40-32-21-15-9-11-17-23-34-44-72(85)93-54-36-25-19-13-14-20-26-37-55-94-73(86)45-35-24-18-12-10-16-22-33-41-69(84)71(43-29-8-6-2)96-79(90)82-63-51-53-67(82)76(78(89)92-4)65(57-63)60-46-48-61(80)49-47-60/h21-22,27,30-33,38-39,46-49,62-71,75-76,83-84H,5-20,23-26,28-29,34-37,40-45,50-58H2,1-4H3/t62?,63?,64-,65+,66?,67?,68?,69?,70?,71?,75?,76?/m1/s1
InChIKeyVWWUDNSSALBNLL-MNXVJYDKSA-N
MW1341.84 g/mol
LogP16.61
Rot. Bonds49

About 8-O-[7-hydroxy-18-[10-[12-hydroxy-13-[2-[(3S)-2-methoxycarbonyl-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]acetyl]oxyoctadec-9-enoyl]oxydecoxy]-18-oxooctadec-9-en-6-yl] 2-O-methyl (3R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate

8-O-[7-hydroxy-18-[10-[12-hydroxy-13-[2-[(3S)-2-methoxycarbonyl-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]acetyl]oxyoctadec-9-enoyl]oxydecoxy]-18-oxooctadec-9-en-6-yl] 2-O-methyl (3R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate (PubChem CID 123482806) has the molecular formula C79H121FN2O14 and a molecular weight of 1341.84 g/mol. Its IUPAC name is 8-O-[7-hydroxy-18-[10-[12-hydroxy-13-[2-[(3S)-2-methoxycarbonyl-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]acetyl]oxyoctadec-9-enoyl]oxydecoxy]-18-oxooctadec-9-en-6-yl] 2-O-methyl (3R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate.

Molecular Properties

Compound Name8-O-[7-hydroxy-18-[10-[12-hydroxy-13-[2-[(3S)-2-methoxycarbonyl-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]acetyl]oxyoctadec-9-enoyl]oxydecoxy]-18-oxooctadec-9-en-6-yl] 2-O-methyl (3R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
PubChem CID123482806
Molecular FormulaC79H121FN2O14
Molecular Weight1341.84 g/mol
Exact Mass1340.88
IUPAC Name8-O-[7-hydroxy-18-[10-[12-hydroxy-13-[2-[(3S)-2-methoxycarbonyl-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]acetyl]oxyoctadec-9-enoyl]oxydecoxy]-18-oxooctadec-9-en-6-yl] 2-O-methyl (3R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
SMILESCCCCCC(OC(=O)CN1C2CCC1C(C(=O)OC)[C@@H](c1ccccc1)C2)C(O)CC=CCCCCCCCC(=O)OCCCCCCCCCCOC(=O)CCCCCCCC=CCC(O)C(CCCCC)OC(=O)N1C2CCC1C(C(=O)OC)[C@H](c1ccc(F)cc1)C2
InChIInChI=1S/C79H121FN2O14/c1-5-7-28-42-70(95-74(87)58-81-62-50-52-66(81)75(77(88)91-3)64(56-62)59-38-30-27-31-39-59)68(83)40-32-21-15-9-11-17-23-34-44-72(85)93-54-36-25-19-13-14-20-26-37-55-94-73(86)45-35-24-18-12-10-16-22-33-41-69(84)71(43-29-8-6-2)96-79(90)82-63-51-53-67(82)76(78(89)92-4)65(57-63)60-46-48-61(80)49-47-60/h21-22,27,30-33,38-39,46-49,62-71,75-76,83-84H,5-20,23-26,28-29,34-37,40-45,50-58H2,1-4H3/t62?,63?,64-,65+,66?,67?,68?,69?,70?,71?,75?,76?/m1/s1
InChIKeyVWWUDNSSALBNLL-MNXVJYDKSA-N
XLogP16.61
TPSA204.74 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds49
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001341.84
LogP ≤ 516.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 8-O-[7-hydroxy-18-[10-[12-hydroxy-13-[2-[(3S)-2-methoxycarbonyl-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]acetyl]oxyoctadec-9-enoyl]oxydecoxy]-18-oxooctadec-9-en-6-yl] 2-O-methyl (3R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate with MolForge

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Related Compounds

methyl (3S,5R)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 90893926
2-[5-[(Z)-18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium
CID 118330380
methyl (2S)-8-(3-fluoropropyl)-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 59077215
5-O-[(Z)-18-amino-7-hydroxy-18-oxooctadec-9-en-6-yl] 1-O-methyl pentanedioate
CID 118330376
methyl (1R,2R,3R,5R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 98094965
4-[(E)-13-amino-12-hydroxyoctadec-9-enoyl]oxybutyl (E)-13-amino-12-hydroxyoctadec-9-enoate
CID 10233599
2-acetyloxyethyl-[2-(18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl)oxy-2-oxoethyl]-dimethylazanium
CID 123895854
2-acetyloxyethyl-[2-[7-hydroxy-18-(6-octanoyloxyhexoxy)-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium
CID 118013071
2-[5-[(E)-7-hydroxy-18-oxo-18-[12-[[5-oxo-5-[2-(trimethylazaniumyl)ethoxy]pentanoyl]amino]dodecylamino]octadec-9-en-6-yl]oxy-5-oxopentanoyl]oxyethyl-trimethylazanium dichloride
CID 73388866
2-acetyloxyethyl-[2-[(Z)-18-[8-[(Z)-13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyoctoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium dichloride
CID 73389198
5-O-[(Z)-18-amino-7-hydroxy-18-oxooctadec-9-en-6-yl] 1-O-[2-(dimethylamino)ethyl] pentanedioate
CID 118016825
[(Z)-25-(1,3-dihydroxyoctacosan-2-ylamino)-25-oxopentacos-14-enyl] (11Z,14Z)-icosa-11,14-dienoate
CID 138190603

Frequently Asked Questions

What is the IUPAC name of 8-O-[7-hydroxy-18-[10-[12-hydroxy-13-[2-[(3S)-2-methoxycarbonyl-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]acetyl]oxyoctadec-9-enoyl]oxydecoxy]-18-oxooctadec-9-en-6-yl] 2-O-methyl (3R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
The IUPAC name of 8-O-[7-hydroxy-18-[10-[12-hydroxy-13-[2-[(3S)-2-methoxycarbonyl-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]acetyl]oxyoctadec-9-enoyl]oxydecoxy]-18-oxooctadec-9-en-6-yl] 2-O-methyl (3R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate (CID 123482806) is 8-O-[7-hydroxy-18-[10-[12-hydroxy-13-[2-[(3S)-2-methoxycarbonyl-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]acetyl]oxyoctadec-9-enoyl]oxydecoxy]-18-oxooctadec-9-en-6-yl] 2-O-methyl (3R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate.
What is the SMILES notation for 8-O-[7-hydroxy-18-[10-[12-hydroxy-13-[2-[(3S)-2-methoxycarbonyl-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]acetyl]oxyoctadec-9-enoyl]oxydecoxy]-18-oxooctadec-9-en-6-yl] 2-O-methyl (3R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
The canonical SMILES for 8-O-[7-hydroxy-18-[10-[12-hydroxy-13-[2-[(3S)-2-methoxycarbonyl-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]acetyl]oxyoctadec-9-enoyl]oxydecoxy]-18-oxooctadec-9-en-6-yl] 2-O-methyl (3R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate is CCCCCC(OC(=O)CN1C2CCC1C(C(=O)OC)[C@@H](c1ccccc1)C2)C(O)CC=CCCCCCCCC(=O)OCCCCCCCCCCOC(=O)CCCCCCCC=CCC(O)C(CCCCC)OC(=O)N1C2CCC1C(C(=O)OC)[C@H](c1ccc(F)cc1)C2.
What is the InChIKey of 8-O-[7-hydroxy-18-[10-[12-hydroxy-13-[2-[(3S)-2-methoxycarbonyl-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]acetyl]oxyoctadec-9-enoyl]oxydecoxy]-18-oxooctadec-9-en-6-yl] 2-O-methyl (3R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
The InChIKey is VWWUDNSSALBNLL-MNXVJYDKSA-N. The full InChI is InChI=1S/C79H121FN2O14/c1-5-7-28-42-70(95-74(87)58-81-62-50-52-66(81)75(77(88)91-3)64(56-62)59-38-30-27-31-39-59)68(83)40-32-21-15-9-11-17-23-34-44-72(85)93-54-36-25-19-13-14-20-26-37-55-94-73(86)45-35-24-18-12-10-16-22-33-41-69(84)71(43-29-8-6-2)96-79(90)82-63-51-53-67(82)76(78(89)92-4)65(57-63)60-46-48-61(80)49-47-60/h21-22,27,30-33,38-39,46-49,62-71,75-76,83-84H,5-20,23-26,28-29,34-37,40-45,50-58H2,1-4H3/t62?,63?,64-,65+,66?,67?,68?,69?,70?,71?,75?,76?/m1/s1.
What are the key properties of 8-O-[7-hydroxy-18-[10-[12-hydroxy-13-[2-[(3S)-2-methoxycarbonyl-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]acetyl]oxyoctadec-9-enoyl]oxydecoxy]-18-oxooctadec-9-en-6-yl] 2-O-methyl (3R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
8-O-[7-hydroxy-18-[10-[12-hydroxy-13-[2-[(3S)-2-methoxycarbonyl-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]acetyl]oxyoctadec-9-enoyl]oxydecoxy]-18-oxooctadec-9-en-6-yl] 2-O-methyl (3R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate has a molecular weight of 1341.84 g/mol, XLogP of 16.61, 49 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-[7-hydroxy-18-[10-[12-hydroxy-13-[2-[(3S)-2-methoxycarbonyl-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]acetyl]oxyoctadec-9-enoyl]oxydecoxy]-18-oxooctadec-9-en-6-yl] 2-O-methyl (3R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate is sourced from PubChem (CID 123482806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).