[(2R)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C50H88NO10P — CID 156996086

IUPAC[(2R)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCc1oc(CCCCC)c(C)c1C)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C50H88NO10P/c1-8-10-12-13-18-22-28-33-45(52)34-29-23-21-26-32-38-50(54)60-46(42-59-62(55,56)58-40-39-51(5,6)7)41-57-49(53)37-31-25-20-17-15-14-16-19-24-30-36-48-44(4)43(3)47(61-48)35-27-11-9-2/h18,22,28,33,46H,8-17,19-21,23-27,29-32,34-42H2,1-7H3/b22-18-,33-28+/t46-/m1/s1
InChIKeyOTYWVBSSVSYJQZ-XYIQHHDNSA-N
MW894.22 g/mol
LogP12.12
Rot. Bonds41

About [(2R)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156996086) has the molecular formula C50H88NO10P and a molecular weight of 894.22 g/mol. Its IUPAC name is [(2R)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2R)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID156996086
Molecular FormulaC50H88NO10P
Molecular Weight894.22 g/mol
Exact Mass893.61
IUPAC Name[(2R)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCc1oc(CCCCC)c(C)c1C)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C50H88NO10P/c1-8-10-12-13-18-22-28-33-45(52)34-29-23-21-26-32-38-50(54)60-46(42-59-62(55,56)58-40-39-51(5,6)7)41-57-49(53)37-31-25-20-17-15-14-16-19-24-30-36-48-44(4)43(3)47(61-48)35-27-11-9-2/h18,22,28,33,46H,8-17,19-21,23-27,29-32,34-42H2,1-7H3/b22-18-,33-28+/t46-/m1/s1
InChIKeyOTYWVBSSVSYJQZ-XYIQHHDNSA-N
XLogP12.12
TPSA141.40 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds41
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.22
LogP ≤ 512.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(2R)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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Related Compounds

2-[[(2R)-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156996301
[(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156990690
[(2R)-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156989256
[(2R)-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156989250
[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(9Z,11E)-13-oxooctadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156990902
[(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156996412
[(2R)-3-icosanoyloxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134741576
[(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156991314
[(2R)-2-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-3-[(5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156994214
[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156990888
[(2R)-2-docosanoyloxy-3-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156993380
[(2R)-2-heptadecanoyloxy-3-[(6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156990068

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2R)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156996086) is [(2R)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2R)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2R)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCc1oc(CCCCC)c(C)c1C)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [(2R)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is OTYWVBSSVSYJQZ-XYIQHHDNSA-N. The full InChI is InChI=1S/C50H88NO10P/c1-8-10-12-13-18-22-28-33-45(52)34-29-23-21-26-32-38-50(54)60-46(42-59-62(55,56)58-40-39-51(5,6)7)41-57-49(53)37-31-25-20-17-15-14-16-19-24-30-36-48-44(4)43(3)47(61-48)35-27-11-9-2/h18,22,28,33,46H,8-17,19-21,23-27,29-32,34-42H2,1-7H3/b22-18-,33-28+/t46-/m1/s1.
What are the key properties of [(2R)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2R)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 894.22 g/mol, XLogP of 12.12, 41 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(10E,12Z)-9-oxooctadeca-10,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156996086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).