methyl (3S,5R)-8-[2-[18-[10-[13-[2-[(3R,5S)-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]-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C80H123FN2O14 — CID 123169901

IUPACmethyl (3S,5R)-8-[2-[18-[10-[13-[2-[(3R,5S)-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]-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCCCCCC(OC(=O)CN1C2CC[C@@H]1C[C@H](c1ccccc1)C2C(=O)OC)C(O)CC=CCCCCCCCC(=O)OCCCCCCCCCCOC(=O)CCCCCCCC=CCC(O)C(CCCCC)OC(=O)CN1C2CC[C@H]1C[C@@H](c1ccc(F)cc1)C2C(=O)OC
InChIInChI=1S/C80H123FN2O14/c1-5-7-28-42-71(96-75(88)58-82-63-50-52-67(82)77(79(90)92-3)65(56-63)60-38-30-27-31-39-60)69(84)40-32-21-15-9-11-17-23-34-44-73(86)94-54-36-25-19-13-14-20-26-37-55-95-74(87)45-35-24-18-12-10-16-22-33-41-70(85)72(43-29-8-6-2)97-76(89)59-83-64-51-53-68(83)78(80(91)93-4)66(57-64)61-46-48-62(81)49-47-61/h21-22,27,30-33,38-39,46-49,63-72,77-78,84-85H,5-20,23-26,28-29,34-37,40-45,50-59H2,1-4H3/t63-,64+,65-,66+,67?,68?,69?,70?,71?,72?,77?,78?/m1/s1
InChIKeyBEWAOZPIAFOSAA-NUHQYNLASA-N
MW1355.86 g/mol
LogP16.01
Rot. Bonds51

About methyl (3S,5R)-8-[2-[18-[10-[13-[2-[(3R,5S)-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]-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (3S,5R)-8-[2-[18-[10-[13-[2-[(3R,5S)-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]-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 123169901) has the molecular formula C80H123FN2O14 and a molecular weight of 1355.86 g/mol. Its IUPAC name is methyl (3S,5R)-8-[2-[18-[10-[13-[2-[(3R,5S)-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]-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S,5R)-8-[2-[18-[10-[13-[2-[(3R,5S)-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]-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID123169901
Molecular FormulaC80H123FN2O14
Molecular Weight1355.86 g/mol
Exact Mass1354.90
IUPAC Namemethyl (3S,5R)-8-[2-[18-[10-[13-[2-[(3R,5S)-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]-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCCCCCC(OC(=O)CN1C2CC[C@@H]1C[C@H](c1ccccc1)C2C(=O)OC)C(O)CC=CCCCCCCCC(=O)OCCCCCCCCCCOC(=O)CCCCCCCC=CCC(O)C(CCCCC)OC(=O)CN1C2CC[C@H]1C[C@@H](c1ccc(F)cc1)C2C(=O)OC
InChIInChI=1S/C80H123FN2O14/c1-5-7-28-42-71(96-75(88)58-82-63-50-52-67(82)77(79(90)92-3)65(56-63)60-38-30-27-31-39-60)69(84)40-32-21-15-9-11-17-23-34-44-73(86)94-54-36-25-19-13-14-20-26-37-55-95-74(87)45-35-24-18-12-10-16-22-33-41-70(85)72(43-29-8-6-2)97-76(89)59-83-64-51-53-68(83)78(80(91)93-4)66(57-64)61-46-48-62(81)49-47-61/h21-22,27,30-33,38-39,46-49,63-72,77-78,84-85H,5-20,23-26,28-29,34-37,40-45,50-59H2,1-4H3/t63-,64+,65-,66+,67?,68?,69?,70?,71?,72?,77?,78?/m1/s1
InChIKeyBEWAOZPIAFOSAA-NUHQYNLASA-N
XLogP16.01
TPSA204.74 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds51
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001355.86
LogP ≤ 516.01
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,5R)-8-[2-[18-[10-[13-[2-[(3R,5S)-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]-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Related Compounds

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CID 123444997
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CID 123482806
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CID 123759510
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CID 124146587
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CID 156674879
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CID 173739810
CID 173739810

Frequently Asked Questions

What is the IUPAC name of methyl (3S,5R)-8-[2-[18-[10-[13-[2-[(3R,5S)-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]-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (3S,5R)-8-[2-[18-[10-[13-[2-[(3R,5S)-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]-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 123169901) is methyl (3S,5R)-8-[2-[18-[10-[13-[2-[(3R,5S)-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]-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (3S,5R)-8-[2-[18-[10-[13-[2-[(3R,5S)-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]-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (3S,5R)-8-[2-[18-[10-[13-[2-[(3R,5S)-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]-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate is CCCCCC(OC(=O)CN1C2CC[C@@H]1C[C@H](c1ccccc1)C2C(=O)OC)C(O)CC=CCCCCCCCC(=O)OCCCCCCCCCCOC(=O)CCCCCCCC=CCC(O)C(CCCCC)OC(=O)CN1C2CC[C@H]1C[C@@H](c1ccc(F)cc1)C2C(=O)OC.
What is the InChIKey of methyl (3S,5R)-8-[2-[18-[10-[13-[2-[(3R,5S)-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]-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is BEWAOZPIAFOSAA-NUHQYNLASA-N. The full InChI is InChI=1S/C80H123FN2O14/c1-5-7-28-42-71(96-75(88)58-82-63-50-52-67(82)77(79(90)92-3)65(56-63)60-38-30-27-31-39-60)69(84)40-32-21-15-9-11-17-23-34-44-73(86)94-54-36-25-19-13-14-20-26-37-55-95-74(87)45-35-24-18-12-10-16-22-33-41-70(85)72(43-29-8-6-2)97-76(89)59-83-64-51-53-68(83)78(80(91)93-4)66(57-64)61-46-48-62(81)49-47-61/h21-22,27,30-33,38-39,46-49,63-72,77-78,84-85H,5-20,23-26,28-29,34-37,40-45,50-59H2,1-4H3/t63-,64+,65-,66+,67?,68?,69?,70?,71?,72?,77?,78?/m1/s1.
What are the key properties of methyl (3S,5R)-8-[2-[18-[10-[13-[2-[(3R,5S)-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]-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (3S,5R)-8-[2-[18-[10-[13-[2-[(3R,5S)-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]-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 1355.86 g/mol, XLogP of 16.01, 51 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5R)-8-[2-[18-[10-[13-[2-[(3R,5S)-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]-3-phenyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 123169901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).