oxo-(1,2,3-trihydroxy-4-oxohenicos-12-en-3-yl)phosphanium

C21H40O5P+ — CID 173152310

IUPACoxo-(1,2,3-trihydroxy-4-oxohenicos-12-en-3-yl)phosphanium
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(O)([PH+]=O)C(O)CO
InChIInChI=1S/C21H39O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)21(25,27-26)20(24)18-22/h9-10,20,22,24-25H,2-8,11-18H2,1H3/p+1
InChIKeyOHOZXHFDTMAXLO-UHFFFAOYSA-O
MW403.52 g/mol
LogP4.66
Rot. Bonds19

About oxo-(1,2,3-trihydroxy-4-oxohenicos-12-en-3-yl)phosphanium

oxo-(1,2,3-trihydroxy-4-oxohenicos-12-en-3-yl)phosphanium (PubChem CID 173152310) has the molecular formula C21H40O5P+ and a molecular weight of 403.52 g/mol. Its IUPAC name is oxo-(1,2,3-trihydroxy-4-oxohenicos-12-en-3-yl)phosphanium.

Molecular Properties

Compound Nameoxo-(1,2,3-trihydroxy-4-oxohenicos-12-en-3-yl)phosphanium
PubChem CID173152310
Molecular FormulaC21H40O5P+
Molecular Weight403.52 g/mol
Exact Mass403.26
IUPAC Nameoxo-(1,2,3-trihydroxy-4-oxohenicos-12-en-3-yl)phosphanium
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(O)([PH+]=O)C(O)CO
InChIInChI=1S/C21H39O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)21(25,27-26)20(24)18-22/h9-10,20,22,24-25H,2-8,11-18H2,1H3/p+1
InChIKeyOHOZXHFDTMAXLO-UHFFFAOYSA-O
XLogP4.66
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

Analyze oxo-(1,2,3-trihydroxy-4-oxohenicos-12-en-3-yl)phosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

19-(1,2-dihydroxyethyl)-19-hydroxypentatriacont-9-en-18-one
CID 54486383
9-(1,2-dihydroxyethyl)-9-hydroxyheptacos-18-en-8-one
CID 160625348
11-(1,2-dihydroxyethyl)-11-hydroxyhenicos-8-ene-10,12-dione
CID 173393315
(Z)-19-(1,2-dihydroxyethyl)-19-phosphanyloxyheptatriacont-9-ene-18,20-dione
CID 174155278
19,20-dihydroxy-19-(1-hydroxyheptadecyl)hexatriacont-9-en-18-one
CID 173370329
[(Z)-19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriacont-9-en-19-yl] dihydrogen phosphate
CID 174717619
18-[(1S)-1,2-dihydroxyethyl]-18-hydroxypentatriacontane-17,19-dione
CID 90718850
9-[(1S)-1,2-dihydroxyethyl]-9-hydroxyheptadecane-8,10-dione
CID 22880298
13-[(1S)-1,2-dihydroxyethyl]-13-hydroxypentacosane-12,14-dione
CID 90924429
(9Z,30Z)-19,20,21-trihydroxy-20-[(Z)-octadec-9-enoyl]nonatriaconta-9,30-diene-18,22-dione
CID 170434122
11,12-dihydroxy-11-(hydroxymethyl)octacos-21-ene-10,13-dione
CID 173393318
7,8-dihydroxy-8-(hydroxymethyl)hexacos-17-ene-6,9-dione
CID 173284622

Frequently Asked Questions

What is the IUPAC name of oxo-(1,2,3-trihydroxy-4-oxohenicos-12-en-3-yl)phosphanium?
The IUPAC name of oxo-(1,2,3-trihydroxy-4-oxohenicos-12-en-3-yl)phosphanium (CID 173152310) is oxo-(1,2,3-trihydroxy-4-oxohenicos-12-en-3-yl)phosphanium.
What is the SMILES notation for oxo-(1,2,3-trihydroxy-4-oxohenicos-12-en-3-yl)phosphanium?
The canonical SMILES for oxo-(1,2,3-trihydroxy-4-oxohenicos-12-en-3-yl)phosphanium is CCCCCCCCC=CCCCCCCCC(=O)C(O)([PH+]=O)C(O)CO.
What is the InChIKey of oxo-(1,2,3-trihydroxy-4-oxohenicos-12-en-3-yl)phosphanium?
The InChIKey is OHOZXHFDTMAXLO-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H39O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)21(25,27-26)20(24)18-22/h9-10,20,22,24-25H,2-8,11-18H2,1H3/p+1.
What are the key properties of oxo-(1,2,3-trihydroxy-4-oxohenicos-12-en-3-yl)phosphanium?
oxo-(1,2,3-trihydroxy-4-oxohenicos-12-en-3-yl)phosphanium has a molecular weight of 403.52 g/mol, XLogP of 4.66, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxo-(1,2,3-trihydroxy-4-oxohenicos-12-en-3-yl)phosphanium is sourced from PubChem (CID 173152310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).