methyl (3S)-3-(4-fluorophenyl)-8-[3-[18-[10-[13-[3-[(3R)-3-(4-fluorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl]propanoyloxy]-12-hydroxyoctadec-9-enoyl]oxydecoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-3-oxopropyl]-8-azabicyclo[3.2.1]octane-2-carboxylate

C82H126F2N2O14 — CID 123312199

IUPACmethyl (3S)-3-(4-fluorophenyl)-8-[3-[18-[10-[13-[3-[(3R)-3-(4-fluorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl]propanoyloxy]-12-hydroxyoctadec-9-enoyl]oxydecoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-3-oxopropyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCCCCCC(OC(=O)CCN1C2CCC1C(C(=O)OC)[C@@H](c1ccc(F)cc1)C2)C(O)CC=CCCCCCCCC(=O)OCCCCCCCCCCOC(=O)CCCCCCCC=CCC(O)C(CCCCC)OC(=O)CCN1C2CCC1C(C(=O)OC)[C@H](c1ccc(F)cc1)C2
InChIInChI=1S/C82H126F2N2O14/c1-5-7-27-37-73(99-77(91)53-55-85-65-49-51-69(85)79(81(93)95-3)67(59-65)61-41-45-63(83)46-42-61)71(87)35-29-21-15-9-11-17-23-31-39-75(89)97-57-33-25-19-13-14-20-26-34-58-98-76(90)40-32-24-18-12-10-16-22-30-36-72(88)74(38-28-8-6-2)100-78(92)54-56-86-66-50-52-70(86)80(82(94)96-4)68(60-66)62-43-47-64(84)48-44-62/h21-22,29-30,41-48,65-74,79-80,87-88H,5-20,23-28,31-40,49-60H2,1-4H3/t65?,66?,67-,68+,69?,70?,71?,72?,73?,74?,79?,80?
InChIKeyPVHFCMHOCFMVFL-AOPQQVQMSA-N
MW1401.91 g/mol
LogP16.93
Rot. Bonds53

About methyl (3S)-3-(4-fluorophenyl)-8-[3-[18-[10-[13-[3-[(3R)-3-(4-fluorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl]propanoyloxy]-12-hydroxyoctadec-9-enoyl]oxydecoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-3-oxopropyl]-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (3S)-3-(4-fluorophenyl)-8-[3-[18-[10-[13-[3-[(3R)-3-(4-fluorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl]propanoyloxy]-12-hydroxyoctadec-9-enoyl]oxydecoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-3-oxopropyl]-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 123312199) has the molecular formula C82H126F2N2O14 and a molecular weight of 1401.91 g/mol. Its IUPAC name is methyl (3S)-3-(4-fluorophenyl)-8-[3-[18-[10-[13-[3-[(3R)-3-(4-fluorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl]propanoyloxy]-12-hydroxyoctadec-9-enoyl]oxydecoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-3-oxopropyl]-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-(4-fluorophenyl)-8-[3-[18-[10-[13-[3-[(3R)-3-(4-fluorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl]propanoyloxy]-12-hydroxyoctadec-9-enoyl]oxydecoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-3-oxopropyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID123312199
Molecular FormulaC82H126F2N2O14
Molecular Weight1401.91 g/mol
Exact Mass1400.92
IUPAC Namemethyl (3S)-3-(4-fluorophenyl)-8-[3-[18-[10-[13-[3-[(3R)-3-(4-fluorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl]propanoyloxy]-12-hydroxyoctadec-9-enoyl]oxydecoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-3-oxopropyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCCCCCC(OC(=O)CCN1C2CCC1C(C(=O)OC)[C@@H](c1ccc(F)cc1)C2)C(O)CC=CCCCCCCCC(=O)OCCCCCCCCCCOC(=O)CCCCCCCC=CCC(O)C(CCCCC)OC(=O)CCN1C2CCC1C(C(=O)OC)[C@H](c1ccc(F)cc1)C2
InChIInChI=1S/C82H126F2N2O14/c1-5-7-27-37-73(99-77(91)53-55-85-65-49-51-69(85)79(81(93)95-3)67(59-65)61-41-45-63(83)46-42-61)71(87)35-29-21-15-9-11-17-23-31-39-75(89)97-57-33-25-19-13-14-20-26-34-58-98-76(90)40-32-24-18-12-10-16-22-30-36-72(88)74(38-28-8-6-2)100-78(92)54-56-86-66-50-52-70(86)80(82(94)96-4)68(60-66)62-43-47-64(84)48-44-62/h21-22,29-30,41-48,65-74,79-80,87-88H,5-20,23-28,31-40,49-60H2,1-4H3/t65?,66?,67-,68+,69?,70?,71?,72?,73?,74?,79?,80?
InChIKeyPVHFCMHOCFMVFL-AOPQQVQMSA-N
XLogP16.93
TPSA204.74 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds53
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001401.91
LogP ≤ 516.93
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-[3-[18-[10-[13-[3-[(3R)-3-(4-fluorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl]propanoyloxy]-12-hydroxyoctadec-9-enoyl]oxydecoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-3-oxopropyl]-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-[3-[18-[10-[13-[3-[(3R)-3-(4-fluorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl]propanoyloxy]-12-hydroxyoctadec-9-enoyl]oxydecoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-3-oxopropyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (3S)-3-(4-fluorophenyl)-8-[3-[18-[10-[13-[3-[(3R)-3-(4-fluorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl]propanoyloxy]-12-hydroxyoctadec-9-enoyl]oxydecoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-3-oxopropyl]-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 123312199) is methyl (3S)-3-(4-fluorophenyl)-8-[3-[18-[10-[13-[3-[(3R)-3-(4-fluorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl]propanoyloxy]-12-hydroxyoctadec-9-enoyl]oxydecoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-3-oxopropyl]-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (3S)-3-(4-fluorophenyl)-8-[3-[18-[10-[13-[3-[(3R)-3-(4-fluorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl]propanoyloxy]-12-hydroxyoctadec-9-enoyl]oxydecoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-3-oxopropyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (3S)-3-(4-fluorophenyl)-8-[3-[18-[10-[13-[3-[(3R)-3-(4-fluorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl]propanoyloxy]-12-hydroxyoctadec-9-enoyl]oxydecoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-3-oxopropyl]-8-azabicyclo[3.2.1]octane-2-carboxylate is CCCCCC(OC(=O)CCN1C2CCC1C(C(=O)OC)[C@@H](c1ccc(F)cc1)C2)C(O)CC=CCCCCCCCC(=O)OCCCCCCCCCCOC(=O)CCCCCCCC=CCC(O)C(CCCCC)OC(=O)CCN1C2CCC1C(C(=O)OC)[C@H](c1ccc(F)cc1)C2.
What is the InChIKey of methyl (3S)-3-(4-fluorophenyl)-8-[3-[18-[10-[13-[3-[(3R)-3-(4-fluorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl]propanoyloxy]-12-hydroxyoctadec-9-enoyl]oxydecoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-3-oxopropyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is PVHFCMHOCFMVFL-AOPQQVQMSA-N. The full InChI is InChI=1S/C82H126F2N2O14/c1-5-7-27-37-73(99-77(91)53-55-85-65-49-51-69(85)79(81(93)95-3)67(59-65)61-41-45-63(83)46-42-61)71(87)35-29-21-15-9-11-17-23-31-39-75(89)97-57-33-25-19-13-14-20-26-34-58-98-76(90)40-32-24-18-12-10-16-22-30-36-72(88)74(38-28-8-6-2)100-78(92)54-56-86-66-50-52-70(86)80(82(94)96-4)68(60-66)62-43-47-64(84)48-44-62/h21-22,29-30,41-48,65-74,79-80,87-88H,5-20,23-28,31-40,49-60H2,1-4H3/t65?,66?,67-,68+,69?,70?,71?,72?,73?,74?,79?,80?.
What are the key properties of methyl (3S)-3-(4-fluorophenyl)-8-[3-[18-[10-[13-[3-[(3R)-3-(4-fluorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl]propanoyloxy]-12-hydroxyoctadec-9-enoyl]oxydecoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-3-oxopropyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (3S)-3-(4-fluorophenyl)-8-[3-[18-[10-[13-[3-[(3R)-3-(4-fluorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl]propanoyloxy]-12-hydroxyoctadec-9-enoyl]oxydecoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-3-oxopropyl]-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 1401.91 g/mol, XLogP of 16.93, 53 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-[3-[18-[10-[13-[3-[(3R)-3-(4-fluorophenyl)-2-methoxycarbonyl-8-azabicyclo[3.2.1]octan-8-yl]propanoyloxy]-12-hydroxyoctadec-9-enoyl]oxydecoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-3-oxopropyl]-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 123312199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).