methyl (3R,5S)-3-(4-fluorophenyl)-8-[2-[(Z)-18-[1-[(Z)-13-[2-[(3S,5R)-3-(4-fluorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxydecoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate

C80H122F2N2O14 — CID 156674879

IUPACmethyl (3R,5S)-3-(4-fluorophenyl)-8-[2-[(Z)-18-[1-[(Z)-13-[2-[(3S,5R)-3-(4-fluorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxydecoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCCCCCCCCCC(OC(=O)CCCCCCC/C=C\CC(O)C(CCCCC)OC(=O)CN1C2CC[C@@H]1C[C@H](c1ccc(F)cc1)C2C(=O)OC)OC(=O)CCCCCCC/C=C\CC(O)C(CCCCC)OC(=O)CN1C2CC[C@H]1C[C@@H](c1ccc(F)cc1)C2C(=O)OC
InChIInChI=1S/C80H122F2N2O14/c1-6-9-12-13-18-27-34-41-76(97-72(87)39-32-25-21-16-14-19-23-30-35-68(85)70(37-28-10-7-2)95-74(89)56-83-62-50-52-66(83)77(79(91)93-4)64(54-62)58-42-46-60(81)47-43-58)98-73(88)40-33-26-22-17-15-20-24-31-36-69(86)71(38-29-11-8-3)96-75(90)57-84-63-51-53-67(84)78(80(92)94-5)65(55-63)59-44-48-61(82)49-45-59/h23-24,30-31,42-49,62-71,76-78,85-86H,6-22,25-29,32-41,50-57H2,1-5H3/b30-23-,31-24-/t62-,63+,64-,65+,66?,67?,68?,69?,70?,71?,76?,77?,78?
InChIKeyRINGTYVDDJDLFL-UMVFJAGXSA-N
MW1373.85 g/mol
LogP16.50
Rot. Bonds50

About methyl (3R,5S)-3-(4-fluorophenyl)-8-[2-[(Z)-18-[1-[(Z)-13-[2-[(3S,5R)-3-(4-fluorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxydecoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (3R,5S)-3-(4-fluorophenyl)-8-[2-[(Z)-18-[1-[(Z)-13-[2-[(3S,5R)-3-(4-fluorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxydecoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 156674879) has the molecular formula C80H122F2N2O14 and a molecular weight of 1373.85 g/mol. Its IUPAC name is methyl (3R,5S)-3-(4-fluorophenyl)-8-[2-[(Z)-18-[1-[(Z)-13-[2-[(3S,5R)-3-(4-fluorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxydecoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3R,5S)-3-(4-fluorophenyl)-8-[2-[(Z)-18-[1-[(Z)-13-[2-[(3S,5R)-3-(4-fluorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxydecoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID156674879
Molecular FormulaC80H122F2N2O14
Molecular Weight1373.85 g/mol
Exact Mass1372.89
IUPAC Namemethyl (3R,5S)-3-(4-fluorophenyl)-8-[2-[(Z)-18-[1-[(Z)-13-[2-[(3S,5R)-3-(4-fluorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxydecoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCCCCCCCCCC(OC(=O)CCCCCCC/C=C\CC(O)C(CCCCC)OC(=O)CN1C2CC[C@@H]1C[C@H](c1ccc(F)cc1)C2C(=O)OC)OC(=O)CCCCCCC/C=C\CC(O)C(CCCCC)OC(=O)CN1C2CC[C@H]1C[C@@H](c1ccc(F)cc1)C2C(=O)OC
InChIInChI=1S/C80H122F2N2O14/c1-6-9-12-13-18-27-34-41-76(97-72(87)39-32-25-21-16-14-19-23-30-35-68(85)70(37-28-10-7-2)95-74(89)56-83-62-50-52-66(83)77(79(91)93-4)64(54-62)58-42-46-60(81)47-43-58)98-73(88)40-33-26-22-17-15-20-24-31-36-69(86)71(38-29-11-8-3)96-75(90)57-84-63-51-53-67(84)78(80(92)94-5)65(55-63)59-44-48-61(82)49-45-59/h23-24,30-31,42-49,62-71,76-78,85-86H,6-22,25-29,32-41,50-57H2,1-5H3/b30-23-,31-24-/t62-,63+,64-,65+,66?,67?,68?,69?,70?,71?,76?,77?,78?
InChIKeyRINGTYVDDJDLFL-UMVFJAGXSA-N
XLogP16.50
TPSA204.74 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds50
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001373.85
LogP ≤ 516.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze methyl (3R,5S)-3-(4-fluorophenyl)-8-[2-[(Z)-18-[1-[(Z)-13-[2-[(3S,5R)-3-(4-fluorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxydecoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,5S)-3-(4-fluorophenyl)-8-[2-[(Z)-18-[1-[(Z)-13-[2-[(3S,5R)-3-(4-fluorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxydecoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (3R,5S)-3-(4-fluorophenyl)-8-[2-[(Z)-18-[1-[(Z)-13-[2-[(3S,5R)-3-(4-fluorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxydecoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 156674879) is methyl (3R,5S)-3-(4-fluorophenyl)-8-[2-[(Z)-18-[1-[(Z)-13-[2-[(3S,5R)-3-(4-fluorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxydecoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (3R,5S)-3-(4-fluorophenyl)-8-[2-[(Z)-18-[1-[(Z)-13-[2-[(3S,5R)-3-(4-fluorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxydecoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (3R,5S)-3-(4-fluorophenyl)-8-[2-[(Z)-18-[1-[(Z)-13-[2-[(3S,5R)-3-(4-fluorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxydecoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate is CCCCCCCCCC(OC(=O)CCCCCCC/C=C\CC(O)C(CCCCC)OC(=O)CN1C2CC[C@@H]1C[C@H](c1ccc(F)cc1)C2C(=O)OC)OC(=O)CCCCCCC/C=C\CC(O)C(CCCCC)OC(=O)CN1C2CC[C@H]1C[C@@H](c1ccc(F)cc1)C2C(=O)OC.
What is the InChIKey of methyl (3R,5S)-3-(4-fluorophenyl)-8-[2-[(Z)-18-[1-[(Z)-13-[2-[(3S,5R)-3-(4-fluorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxydecoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is RINGTYVDDJDLFL-UMVFJAGXSA-N. The full InChI is InChI=1S/C80H122F2N2O14/c1-6-9-12-13-18-27-34-41-76(97-72(87)39-32-25-21-16-14-19-23-30-35-68(85)70(37-28-10-7-2)95-74(89)56-83-62-50-52-66(83)77(79(91)93-4)64(54-62)58-42-46-60(81)47-43-58)98-73(88)40-33-26-22-17-15-20-24-31-36-69(86)71(38-29-11-8-3)96-75(90)57-84-63-51-53-67(84)78(80(92)94-5)65(55-63)59-44-48-61(82)49-45-59/h23-24,30-31,42-49,62-71,76-78,85-86H,6-22,25-29,32-41,50-57H2,1-5H3/b30-23-,31-24-/t62-,63+,64-,65+,66?,67?,68?,69?,70?,71?,76?,77?,78?.
What are the key properties of methyl (3R,5S)-3-(4-fluorophenyl)-8-[2-[(Z)-18-[1-[(Z)-13-[2-[(3S,5R)-3-(4-fluorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxydecoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (3R,5S)-3-(4-fluorophenyl)-8-[2-[(Z)-18-[1-[(Z)-13-[2-[(3S,5R)-3-(4-fluorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxydecoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 1373.85 g/mol, XLogP of 16.50, 50 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5S)-3-(4-fluorophenyl)-8-[2-[(Z)-18-[1-[(Z)-13-[2-[(3S,5R)-3-(4-fluorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxydecoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 156674879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).