methyl (3S)-3-(4-fluorophenyl)-8-[2-[18-[10-[13-[2-[(3R)-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 123759510

IUPACmethyl (3S)-3-(4-fluorophenyl)-8-[2-[18-[10-[13-[2-[(3R)-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
SMILESCCCCCC(OC(=O)CN1C2CCC1C(C(=O)OC)[C@@H](c1ccc(F)cc1)C2)C(O)CC=CCCCCCCCC(=O)OCCCCCCCCCCOC(=O)CCCCCCCC=CCC(O)C(CCCCC)OC(=O)CN1C2CCC1C(C(=O)OC)[C@H](c1ccc(F)cc1)C2
InChIInChI=1S/C80H122F2N2O14/c1-5-7-27-37-71(97-75(89)57-83-63-49-51-67(83)77(79(91)93-3)65(55-63)59-41-45-61(81)46-42-59)69(85)35-29-21-15-9-11-17-23-31-39-73(87)95-53-33-25-19-13-14-20-26-34-54-96-74(88)40-32-24-18-12-10-16-22-30-36-70(86)72(38-28-8-6-2)98-76(90)58-84-64-50-52-68(84)78(80(92)94-4)66(56-64)60-43-47-62(82)48-44-60/h21-22,29-30,41-48,63-72,77-78,85-86H,5-20,23-28,31-40,49-58H2,1-4H3/t63?,64?,65-,66+,67?,68?,69?,70?,71?,72?,77?,78?
InChIKeyRGEXFRMNJYQLPU-QJPPBZLKSA-N
MW1373.85 g/mol
LogP16.15
Rot. Bonds51

About methyl (3S)-3-(4-fluorophenyl)-8-[2-[18-[10-[13-[2-[(3R)-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 (3S)-3-(4-fluorophenyl)-8-[2-[18-[10-[13-[2-[(3R)-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 123759510) has the molecular formula C80H122F2N2O14 and a molecular weight of 1373.85 g/mol. Its IUPAC name is methyl (3S)-3-(4-fluorophenyl)-8-[2-[18-[10-[13-[2-[(3R)-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 (3S)-3-(4-fluorophenyl)-8-[2-[18-[10-[13-[2-[(3R)-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 CID123759510
Molecular FormulaC80H122F2N2O14
Molecular Weight1373.85 g/mol
Exact Mass1372.89
IUPAC Namemethyl (3S)-3-(4-fluorophenyl)-8-[2-[18-[10-[13-[2-[(3R)-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
SMILESCCCCCC(OC(=O)CN1C2CCC1C(C(=O)OC)[C@@H](c1ccc(F)cc1)C2)C(O)CC=CCCCCCCCC(=O)OCCCCCCCCCCOC(=O)CCCCCCCC=CCC(O)C(CCCCC)OC(=O)CN1C2CCC1C(C(=O)OC)[C@H](c1ccc(F)cc1)C2
InChIInChI=1S/C80H122F2N2O14/c1-5-7-27-37-71(97-75(89)57-83-63-49-51-67(83)77(79(91)93-3)65(55-63)59-41-45-61(81)46-42-59)69(85)35-29-21-15-9-11-17-23-31-39-73(87)95-53-33-25-19-13-14-20-26-34-54-96-74(88)40-32-24-18-12-10-16-22-30-36-70(86)72(38-28-8-6-2)98-76(90)58-84-64-50-52-68(84)78(80(92)94-4)66(56-64)60-43-47-62(82)48-44-60/h21-22,29-30,41-48,63-72,77-78,85-86H,5-20,23-28,31-40,49-58H2,1-4H3/t63?,64?,65-,66+,67?,68?,69?,70?,71?,72?,77?,78?
InChIKeyRGEXFRMNJYQLPU-QJPPBZLKSA-N
XLogP16.15
TPSA204.74 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds51
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001373.85
LogP ≤ 516.15
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (3S)-3-(4-fluorophenyl)-8-[2-[18-[10-[13-[2-[(3R)-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 (3S)-3-(4-fluorophenyl)-8-[2-[18-[10-[13-[2-[(3R)-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 (3S)-3-(4-fluorophenyl)-8-[2-[18-[10-[13-[2-[(3R)-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 123759510) is methyl (3S)-3-(4-fluorophenyl)-8-[2-[18-[10-[13-[2-[(3R)-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 (3S)-3-(4-fluorophenyl)-8-[2-[18-[10-[13-[2-[(3R)-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 (3S)-3-(4-fluorophenyl)-8-[2-[18-[10-[13-[2-[(3R)-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 CCCCCC(OC(=O)CN1C2CCC1C(C(=O)OC)[C@@H](c1ccc(F)cc1)C2)C(O)CC=CCCCCCCCC(=O)OCCCCCCCCCCOC(=O)CCCCCCCC=CCC(O)C(CCCCC)OC(=O)CN1C2CCC1C(C(=O)OC)[C@H](c1ccc(F)cc1)C2.
What is the InChIKey of methyl (3S)-3-(4-fluorophenyl)-8-[2-[18-[10-[13-[2-[(3R)-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 RGEXFRMNJYQLPU-QJPPBZLKSA-N. The full InChI is InChI=1S/C80H122F2N2O14/c1-5-7-27-37-71(97-75(89)57-83-63-49-51-67(83)77(79(91)93-3)65(55-63)59-41-45-61(81)46-42-59)69(85)35-29-21-15-9-11-17-23-31-39-73(87)95-53-33-25-19-13-14-20-26-34-54-96-74(88)40-32-24-18-12-10-16-22-30-36-70(86)72(38-28-8-6-2)98-76(90)58-84-64-50-52-68(84)78(80(92)94-4)66(56-64)60-43-47-62(82)48-44-60/h21-22,29-30,41-48,63-72,77-78,85-86H,5-20,23-28,31-40,49-58H2,1-4H3/t63?,64?,65-,66+,67?,68?,69?,70?,71?,72?,77?,78?.
What are the key properties of methyl (3S)-3-(4-fluorophenyl)-8-[2-[18-[10-[13-[2-[(3R)-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 (3S)-3-(4-fluorophenyl)-8-[2-[18-[10-[13-[2-[(3R)-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 16.15, 51 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(4-fluorophenyl)-8-[2-[18-[10-[13-[2-[(3R)-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 123759510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).