1-O-[(Z)-5-butyl-12-[(Z)-3-[11-[4-(dimethylamino)butanoyloxy]-21-oxo-21-[(Z)-4-pentylnon-2-enoxy]henicosanoyl]oxyprop-1-enyl]-7-ethyl-8-methylheptadec-2-enyl] 21-O-[(Z)-5-butylnon-2-enyl] 11-[4-(dimethylamino)butanoyloxy]henicosanedioate

C108H200N2O12 — CID 167096356

IUPAC1-O-[(Z)-5-butyl-12-[(Z)-3-[11-[4-(dimethylamino)butanoyloxy]-21-oxo-21-[(Z)-4-pentylnon-2-enoxy]henicosanoyl]oxyprop-1-enyl]-7-ethyl-8-methylheptadec-2-enyl] 21-O-[(Z)-5-butylnon-2-enyl] 11-[4-(dimethylamino)butanoyloxy]henicosanedioate
SMILESCCCCCC(/C=C\COC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OC/C=C\C(CCCCC)CCCC(C)C(CC)CC(C/C=C\COC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OC/C=C\CC(CCCC)CCCC)OC(=O)CCCN(C)C)CCCC)OC(=O)CCCN(C)C)CCCCC
InChIInChI=1S/C108H200N2O12/c1-13-20-46-70-97(71-47-21-14-2)76-64-92-119-105(113)84-55-44-36-28-32-40-51-80-102(122-108(116)87-63-89-110(11)12)81-52-41-33-29-37-45-56-85-106(114)120-93-65-77-98(72-48-22-15-3)75-61-66-95(8)100(19-7)94-99(69-25-18-6)74-58-60-91-118-104(112)83-54-43-35-27-31-39-50-79-101(121-107(115)86-62-88-109(9)10)78-49-38-30-26-34-42-53-82-103(111)117-90-59-57-73-96(67-23-16-4)68-24-17-5/h57-60,64-65,76-77,95-102H,13-56,61-63,66-75,78-94H2,1-12H3/b59-57-,60-58-,76-64-,77-65-
InChIKeyIYEJPOMIYWHLEP-AMRHBEOOSA-N
MW1718.79 g/mol
LogP30.71
Rot. Bonds93

About 1-O-[(Z)-5-butyl-12-[(Z)-3-[11-[4-(dimethylamino)butanoyloxy]-21-oxo-21-[(Z)-4-pentylnon-2-enoxy]henicosanoyl]oxyprop-1-enyl]-7-ethyl-8-methylheptadec-2-enyl] 21-O-[(Z)-5-butylnon-2-enyl] 11-[4-(dimethylamino)butanoyloxy]henicosanedioate

1-O-[(Z)-5-butyl-12-[(Z)-3-[11-[4-(dimethylamino)butanoyloxy]-21-oxo-21-[(Z)-4-pentylnon-2-enoxy]henicosanoyl]oxyprop-1-enyl]-7-ethyl-8-methylheptadec-2-enyl] 21-O-[(Z)-5-butylnon-2-enyl] 11-[4-(dimethylamino)butanoyloxy]henicosanedioate (PubChem CID 167096356) has the molecular formula C108H200N2O12 and a molecular weight of 1718.79 g/mol. Its IUPAC name is 1-O-[(Z)-5-butyl-12-[(Z)-3-[11-[4-(dimethylamino)butanoyloxy]-21-oxo-21-[(Z)-4-pentylnon-2-enoxy]henicosanoyl]oxyprop-1-enyl]-7-ethyl-8-methylheptadec-2-enyl] 21-O-[(Z)-5-butylnon-2-enyl] 11-[4-(dimethylamino)butanoyloxy]henicosanedioate.

Molecular Properties

Compound Name1-O-[(Z)-5-butyl-12-[(Z)-3-[11-[4-(dimethylamino)butanoyloxy]-21-oxo-21-[(Z)-4-pentylnon-2-enoxy]henicosanoyl]oxyprop-1-enyl]-7-ethyl-8-methylheptadec-2-enyl] 21-O-[(Z)-5-butylnon-2-enyl] 11-[4-(dimethylamino)butanoyloxy]henicosanedioate
PubChem CID167096356
Molecular FormulaC108H200N2O12
Molecular Weight1718.79 g/mol
Exact Mass1717.51
IUPAC Name1-O-[(Z)-5-butyl-12-[(Z)-3-[11-[4-(dimethylamino)butanoyloxy]-21-oxo-21-[(Z)-4-pentylnon-2-enoxy]henicosanoyl]oxyprop-1-enyl]-7-ethyl-8-methylheptadec-2-enyl] 21-O-[(Z)-5-butylnon-2-enyl] 11-[4-(dimethylamino)butanoyloxy]henicosanedioate
SMILESCCCCCC(/C=C\COC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OC/C=C\C(CCCCC)CCCC(C)C(CC)CC(C/C=C\COC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OC/C=C\CC(CCCC)CCCC)OC(=O)CCCN(C)C)CCCC)OC(=O)CCCN(C)C)CCCCC
InChIInChI=1S/C108H200N2O12/c1-13-20-46-70-97(71-47-21-14-2)76-64-92-119-105(113)84-55-44-36-28-32-40-51-80-102(122-108(116)87-63-89-110(11)12)81-52-41-33-29-37-45-56-85-106(114)120-93-65-77-98(72-48-22-15-3)75-61-66-95(8)100(19-7)94-99(69-25-18-6)74-58-60-91-118-104(112)83-54-43-35-27-31-39-50-79-101(121-107(115)86-62-88-109(9)10)78-49-38-30-26-34-42-53-82-103(111)117-90-59-57-73-96(67-23-16-4)68-24-17-5/h57-60,64-65,76-77,95-102H,13-56,61-63,66-75,78-94H2,1-12H3/b59-57-,60-58-,76-64-,77-65-
InChIKeyIYEJPOMIYWHLEP-AMRHBEOOSA-N
XLogP30.71
TPSA164.28 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds93
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001718.79
LogP ≤ 530.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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 1-O-[(Z)-5-butyl-12-[(Z)-3-[11-[4-(dimethylamino)butanoyloxy]-21-oxo-21-[(Z)-4-pentylnon-2-enoxy]henicosanoyl]oxyprop-1-enyl]-7-ethyl-8-methylheptadec-2-enyl] 21-O-[(Z)-5-butylnon-2-enyl] 11-[4-(dimethylamino)butanoyloxy]henicosanedioate with MolForge

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Related Compounds

bis[(Z)-5-butylnon-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;bis(5-butylnonyl) 11-[4-(dimethylamino)butanoyloxy]henicosanedioate;bis[(Z)-4-hexyldec-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;bis[(Z)-5-hexylundec-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;bis[(Z)-5-pentyldec-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;bis[(Z)-4-pentylnon-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate
CID 165094923
bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate
CID 58069916
[(Z)-non-2-enyl] 10-[4-(dimethylamino)butanoyloxy]nonadecanoate
CID 71815262
1-O-[(Z)-dodec-3-enyl] 11-O-[(Z)-undec-2-enyl] 6-[4-(dimethylamino)butanoyloxy]undecanedioate
CID 58070074
1-O-[14-[3-[9-[4-(dimethylamino)butanoyloxy]-17-oxo-17-(4-pentylnonoxy)heptadecanoyl]oxypropyl]-9,10-dimethyl-5-pentylnonadecyl] 17-O-(5-pentyldecyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate
CID 123521864
non-2-enyl 9-[4-(dimethylamino)butanoyloxy]-17-non-2-enoxyheptadecanoate
CID 123545182
4-pentylnon-2-enyl 8-[4-(dimethylamino)butyl-[8-oxo-8-(4-pentylnon-2-enoxy)octyl]amino]octanoate
CID 123963834
4-pentylnon-2-enyl 10-[4-(dimethylamino)butyl-[10-oxo-10-(4-pentylnon-2-enoxy)decyl]amino]decanoate
CID 123790873
5-hexylundec-2-enyl 8-[4-(dimethylamino)butanoyl-[8-(5-hexylundec-2-enoxy)-8-oxooctyl]phosphanyl]octanoate
CID 123477830
2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 171659230
5-butylnon-2-enyl 8-[[8-(5-butylnon-2-enoxy)-8-oxooctyl]-[3-(dimethylamino)propyl]phosphanyl]octanoate
CID 123958639
3-ethylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 171659227

Frequently Asked Questions

What is the IUPAC name of 1-O-[(Z)-5-butyl-12-[(Z)-3-[11-[4-(dimethylamino)butanoyloxy]-21-oxo-21-[(Z)-4-pentylnon-2-enoxy]henicosanoyl]oxyprop-1-enyl]-7-ethyl-8-methylheptadec-2-enyl] 21-O-[(Z)-5-butylnon-2-enyl] 11-[4-(dimethylamino)butanoyloxy]henicosanedioate?
The IUPAC name of 1-O-[(Z)-5-butyl-12-[(Z)-3-[11-[4-(dimethylamino)butanoyloxy]-21-oxo-21-[(Z)-4-pentylnon-2-enoxy]henicosanoyl]oxyprop-1-enyl]-7-ethyl-8-methylheptadec-2-enyl] 21-O-[(Z)-5-butylnon-2-enyl] 11-[4-(dimethylamino)butanoyloxy]henicosanedioate (CID 167096356) is 1-O-[(Z)-5-butyl-12-[(Z)-3-[11-[4-(dimethylamino)butanoyloxy]-21-oxo-21-[(Z)-4-pentylnon-2-enoxy]henicosanoyl]oxyprop-1-enyl]-7-ethyl-8-methylheptadec-2-enyl] 21-O-[(Z)-5-butylnon-2-enyl] 11-[4-(dimethylamino)butanoyloxy]henicosanedioate.
What is the SMILES notation for 1-O-[(Z)-5-butyl-12-[(Z)-3-[11-[4-(dimethylamino)butanoyloxy]-21-oxo-21-[(Z)-4-pentylnon-2-enoxy]henicosanoyl]oxyprop-1-enyl]-7-ethyl-8-methylheptadec-2-enyl] 21-O-[(Z)-5-butylnon-2-enyl] 11-[4-(dimethylamino)butanoyloxy]henicosanedioate?
The canonical SMILES for 1-O-[(Z)-5-butyl-12-[(Z)-3-[11-[4-(dimethylamino)butanoyloxy]-21-oxo-21-[(Z)-4-pentylnon-2-enoxy]henicosanoyl]oxyprop-1-enyl]-7-ethyl-8-methylheptadec-2-enyl] 21-O-[(Z)-5-butylnon-2-enyl] 11-[4-(dimethylamino)butanoyloxy]henicosanedioate is CCCCCC(/C=C\COC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OC/C=C\C(CCCCC)CCCC(C)C(CC)CC(C/C=C\COC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OC/C=C\CC(CCCC)CCCC)OC(=O)CCCN(C)C)CCCC)OC(=O)CCCN(C)C)CCCCC.
What is the InChIKey of 1-O-[(Z)-5-butyl-12-[(Z)-3-[11-[4-(dimethylamino)butanoyloxy]-21-oxo-21-[(Z)-4-pentylnon-2-enoxy]henicosanoyl]oxyprop-1-enyl]-7-ethyl-8-methylheptadec-2-enyl] 21-O-[(Z)-5-butylnon-2-enyl] 11-[4-(dimethylamino)butanoyloxy]henicosanedioate?
The InChIKey is IYEJPOMIYWHLEP-AMRHBEOOSA-N. The full InChI is InChI=1S/C108H200N2O12/c1-13-20-46-70-97(71-47-21-14-2)76-64-92-119-105(113)84-55-44-36-28-32-40-51-80-102(122-108(116)87-63-89-110(11)12)81-52-41-33-29-37-45-56-85-106(114)120-93-65-77-98(72-48-22-15-3)75-61-66-95(8)100(19-7)94-99(69-25-18-6)74-58-60-91-118-104(112)83-54-43-35-27-31-39-50-79-101(121-107(115)86-62-88-109(9)10)78-49-38-30-26-34-42-53-82-103(111)117-90-59-57-73-96(67-23-16-4)68-24-17-5/h57-60,64-65,76-77,95-102H,13-56,61-63,66-75,78-94H2,1-12H3/b59-57-,60-58-,76-64-,77-65-.
What are the key properties of 1-O-[(Z)-5-butyl-12-[(Z)-3-[11-[4-(dimethylamino)butanoyloxy]-21-oxo-21-[(Z)-4-pentylnon-2-enoxy]henicosanoyl]oxyprop-1-enyl]-7-ethyl-8-methylheptadec-2-enyl] 21-O-[(Z)-5-butylnon-2-enyl] 11-[4-(dimethylamino)butanoyloxy]henicosanedioate?
1-O-[(Z)-5-butyl-12-[(Z)-3-[11-[4-(dimethylamino)butanoyloxy]-21-oxo-21-[(Z)-4-pentylnon-2-enoxy]henicosanoyl]oxyprop-1-enyl]-7-ethyl-8-methylheptadec-2-enyl] 21-O-[(Z)-5-butylnon-2-enyl] 11-[4-(dimethylamino)butanoyloxy]henicosanedioate has a molecular weight of 1718.79 g/mol, XLogP of 30.71, 93 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(Z)-5-butyl-12-[(Z)-3-[11-[4-(dimethylamino)butanoyloxy]-21-oxo-21-[(Z)-4-pentylnon-2-enoxy]henicosanoyl]oxyprop-1-enyl]-7-ethyl-8-methylheptadec-2-enyl] 21-O-[(Z)-5-butylnon-2-enyl] 11-[4-(dimethylamino)butanoyloxy]henicosanedioate is sourced from PubChem (CID 167096356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).