2-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C46H85NO11P+ — CID 156995681

IUPAC2-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCC/C=C\C[C@H](O)[C@@H](O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCc1oc(CCC)c(C)c1C)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C46H84NO11P/c1-8-10-11-12-18-23-29-41(48)42(49)30-24-19-17-22-27-33-46(51)57-40(37-56-59(52,53)55-35-34-47(5,6)7)36-54-45(50)32-26-21-16-14-13-15-20-25-31-44-39(4)38(3)43(58-44)28-9-2/h18,23,40-42,48-49H,8-17,19-22,24-37H2,1-7H3/p+1/b23-18-/t40-,41+,42+/m1/s1
InChIKeyHEIPLSWUJQKEND-IRXKVTHJSA-O
MW859.16 g/mol
LogP10.18
Rot. Bonds38

About 2-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 156995681) has the molecular formula C46H85NO11P+ and a molecular weight of 859.16 g/mol. Its IUPAC name is 2-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID156995681
Molecular FormulaC46H85NO11P+
Molecular Weight859.16 g/mol
Exact Mass858.59
IUPAC Name2-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCC/C=C\C[C@H](O)[C@@H](O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCc1oc(CCC)c(C)c1C)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C46H84NO11P/c1-8-10-11-12-18-23-29-41(48)42(49)30-24-19-17-22-27-33-46(51)57-40(37-56-59(52,53)55-35-34-47(5,6)7)36-54-45(50)32-26-21-16-14-13-15-20-25-31-44-39(4)38(3)43(58-44)28-9-2/h18,23,40-42,48-49H,8-17,19-22,24-37H2,1-7H3/p+1/b23-18-/t40-,41+,42+/m1/s1
InChIKeyHEIPLSWUJQKEND-IRXKVTHJSA-O
XLogP10.18
TPSA161.96 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds38
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.16
LogP ≤ 510.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156995657
2-[[(2R)-3-[(5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoyl]oxy-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156996553
2-[[2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 131770091
2-[[(2R)-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156996003
[(2R)-3-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156996488
2-[[(2R)-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-3-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156996221
2-[[(2R)-2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[(5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156996429
2-[[(2R)-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-3-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156996241
2-[[(2R)-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-2-[(5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156995605
2-[[(2R)-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-2-[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156996207
2-[[(2R)-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156995769
2-[[(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 156989443

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 156995681) is 2-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C[C@H](O)[C@@H](O)CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCc1oc(CCC)c(C)c1C)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is HEIPLSWUJQKEND-IRXKVTHJSA-O. The full InChI is InChI=1S/C46H84NO11P/c1-8-10-11-12-18-23-29-41(48)42(49)30-24-19-17-22-27-33-46(51)57-40(37-56-59(52,53)55-35-34-47(5,6)7)36-54-45(50)32-26-21-16-14-13-15-20-25-31-44-39(4)38(3)43(58-44)28-9-2/h18,23,40-42,48-49H,8-17,19-22,24-37H2,1-7H3/p+1/b23-18-/t40-,41+,42+/m1/s1.
What are the key properties of 2-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 859.16 g/mol, XLogP of 10.18, 38 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-[(Z,9S,10S)-9,10-dihydroxyoctadec-12-enoyl]oxy-3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 156995681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).