[(2S,5E,7E,9E,11E,13E,15E)-1,2-dihydroxy-4-oxopentacosa-5,7,9,11,13,15-hexaen-3-yl] 2-(trimethylazaniumyl)ethyl phosphate

C30H50NO7P — CID 71777232

IUPAC[(2S,5E,7E,9E,11E,13E,15E)-1,2-dihydroxy-4-oxopentacosa-5,7,9,11,13,15-hexaen-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)C(OP(=O)([O-])OCC[N+](C)(C)C)[C@@H](O)CO
InChIInChI=1S/C30H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(33)30(29(34)27-32)38-39(35,36)37-26-25-31(2,3)4/h13-24,29-30,32,34H,5-12,25-27H2,1-4H3/b14-13+,16-15+,18-17+,20-19+,22-21+,24-23+/t29-,30?/m0/s1
InChIKeyLZFSTOPIZVUBCU-OOVUWCTJSA-N
MW567.70 g/mol
LogP4.96
Rot. Bonds23

About [(2S,5E,7E,9E,11E,13E,15E)-1,2-dihydroxy-4-oxopentacosa-5,7,9,11,13,15-hexaen-3-yl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S,5E,7E,9E,11E,13E,15E)-1,2-dihydroxy-4-oxopentacosa-5,7,9,11,13,15-hexaen-3-yl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 71777232) has the molecular formula C30H50NO7P and a molecular weight of 567.70 g/mol. Its IUPAC name is [(2S,5E,7E,9E,11E,13E,15E)-1,2-dihydroxy-4-oxopentacosa-5,7,9,11,13,15-hexaen-3-yl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2S,5E,7E,9E,11E,13E,15E)-1,2-dihydroxy-4-oxopentacosa-5,7,9,11,13,15-hexaen-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID71777232
Molecular FormulaC30H50NO7P
Molecular Weight567.70 g/mol
Exact Mass567.33
IUPAC Name[(2S,5E,7E,9E,11E,13E,15E)-1,2-dihydroxy-4-oxopentacosa-5,7,9,11,13,15-hexaen-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)C(OP(=O)([O-])OCC[N+](C)(C)C)[C@@H](O)CO
InChIInChI=1S/C30H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(33)30(29(34)27-32)38-39(35,36)37-26-25-31(2,3)4/h13-24,29-30,32,34H,5-12,25-27H2,1-4H3/b14-13+,16-15+,18-17+,20-19+,22-21+,24-23+/t29-,30?/m0/s1
InChIKeyLZFSTOPIZVUBCU-OOVUWCTJSA-N
XLogP4.96
TPSA116.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.70
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 [(2S,5E,7E,9E,11E,13E,15E)-1,2-dihydroxy-4-oxopentacosa-5,7,9,11,13,15-hexaen-3-yl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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Related Compounds

[(2S)-1,2-dihydroxy-4-oxotetracos-5-en-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 118663527
2-[[(2S,5E,7E,9E,11E,13E,15E)-1,2-dihydroxy-4-oxopentacosa-5,7,9,11,13,15-hexaen-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 71777233
[(2S)-3-hexadecoxy-1-hydroxy-4-oxohenicos-5-en-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88644790
[(2R)-2-hydroxy-3-[(6E,8Z)-icosa-2,4,6,8-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 175960903
[(2S)-3-hydroxy-2-icosa-2,4,6,8,10-pentaenoyloxynonadecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87582048
[(2S)-1,2-dihydroxy-4,12-dioxododecan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87789705
[(2R)-2,3-di(docosa-2,4,6,8,10,12-hexaenoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87082298
[(2R)-2-octadeca-2,4,6-trienoyloxy-3-octadec-2-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 175960847
[3-[(2E,4E)-octadeca-2,4-dienoyl]oxy-2-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 14283608
(5E,7E,9E)-1,2,3-trihydroxytricosa-5,7,9-trien-4-one
CID 18679071
[(Z)-icos-11-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922700
[(Z)-tetracos-15-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922751

Frequently Asked Questions

What is the IUPAC name of [(2S,5E,7E,9E,11E,13E,15E)-1,2-dihydroxy-4-oxopentacosa-5,7,9,11,13,15-hexaen-3-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2S,5E,7E,9E,11E,13E,15E)-1,2-dihydroxy-4-oxopentacosa-5,7,9,11,13,15-hexaen-3-yl] 2-(trimethylazaniumyl)ethyl phosphate (CID 71777232) is [(2S,5E,7E,9E,11E,13E,15E)-1,2-dihydroxy-4-oxopentacosa-5,7,9,11,13,15-hexaen-3-yl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2S,5E,7E,9E,11E,13E,15E)-1,2-dihydroxy-4-oxopentacosa-5,7,9,11,13,15-hexaen-3-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2S,5E,7E,9E,11E,13E,15E)-1,2-dihydroxy-4-oxopentacosa-5,7,9,11,13,15-hexaen-3-yl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)C(OP(=O)([O-])OCC[N+](C)(C)C)[C@@H](O)CO.
What is the InChIKey of [(2S,5E,7E,9E,11E,13E,15E)-1,2-dihydroxy-4-oxopentacosa-5,7,9,11,13,15-hexaen-3-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is LZFSTOPIZVUBCU-OOVUWCTJSA-N. The full InChI is InChI=1S/C30H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(33)30(29(34)27-32)38-39(35,36)37-26-25-31(2,3)4/h13-24,29-30,32,34H,5-12,25-27H2,1-4H3/b14-13+,16-15+,18-17+,20-19+,22-21+,24-23+/t29-,30?/m0/s1.
What are the key properties of [(2S,5E,7E,9E,11E,13E,15E)-1,2-dihydroxy-4-oxopentacosa-5,7,9,11,13,15-hexaen-3-yl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2S,5E,7E,9E,11E,13E,15E)-1,2-dihydroxy-4-oxopentacosa-5,7,9,11,13,15-hexaen-3-yl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 567.70 g/mol, XLogP of 4.96, 23 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5E,7E,9E,11E,13E,15E)-1,2-dihydroxy-4-oxopentacosa-5,7,9,11,13,15-hexaen-3-yl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 71777232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).