chloro bis[19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriaconta-9,28-dien-19-yl] phosphate

C78H142ClO12P — CID 173438757

IUPACchloro bis[19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriaconta-9,28-dien-19-yl] phosphate
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(OP(=O)(OCl)OC(C(=O)CCCCCCCC=CCCCCCCCC)(C(=O)CCCCCCCC=CCCCCCCCC)C(O)CO)(C(=O)CCCCCCCC=CCCCCCCCC)C(O)CO
InChIInChI=1S/C78H142ClO12P/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-71(82)77(75(86)69-80,72(83)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)89-92(88,91-79)90-78(76(87)70-81,73(84)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)74(85)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h33-40,75-76,80-81,86-87H,5-32,41-70H2,1-4H3
InChIKeyQAZZTVJXNZFQPV-UHFFFAOYSA-N
MW1338.41 g/mol
LogP22.91
Rot. Bonds73

About chloro bis[19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriaconta-9,28-dien-19-yl] phosphate

chloro bis[19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriaconta-9,28-dien-19-yl] phosphate (PubChem CID 173438757) has the molecular formula C78H142ClO12P and a molecular weight of 1338.41 g/mol. Its IUPAC name is chloro bis[19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriaconta-9,28-dien-19-yl] phosphate.

Molecular Properties

Compound Namechloro bis[19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriaconta-9,28-dien-19-yl] phosphate
PubChem CID173438757
Molecular FormulaC78H142ClO12P
Molecular Weight1338.41 g/mol
Exact Mass1336.99
IUPAC Namechloro bis[19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriaconta-9,28-dien-19-yl] phosphate
SMILESCCCCCCCCC=CCCCCCCCC(=O)C(OP(=O)(OCl)OC(C(=O)CCCCCCCC=CCCCCCCCC)(C(=O)CCCCCCCC=CCCCCCCCC)C(O)CO)(C(=O)CCCCCCCC=CCCCCCCCC)C(O)CO
InChIInChI=1S/C78H142ClO12P/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-71(82)77(75(86)69-80,72(83)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)89-92(88,91-79)90-78(76(87)70-81,73(84)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)74(85)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h33-40,75-76,80-81,86-87H,5-32,41-70H2,1-4H3
InChIKeyQAZZTVJXNZFQPV-UHFFFAOYSA-N
XLogP22.91
TPSA193.96 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds73
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001338.41
LogP ≤ 522.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze chloro bis[19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriaconta-9,28-dien-19-yl] phosphate with MolForge

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Related Compounds

[(Z)-19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriacont-9-en-19-yl] dihydrogen phosphate
CID 174717619
(Z)-19-(1,2-dihydroxyethyl)-19-phosphanyloxyheptatriacont-9-ene-18,20-dione
CID 174155278
2-aminoethyl [19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriaconta-9,28-dien-19-yl] ethyl phosphate
CID 91312885
[(3S,8Z,11Z,14Z,17Z)-3-acetyl-1,2-dihydroxy-4-oxotricosa-8,11,14,17-tetraen-3-yl] hexadecanoate
CID 87501631
19-(1,2-dihydroxyethyl)-19-hydroxypentatriacont-9-en-18-one
CID 54486383
9-(1,2-dihydroxyethyl)-9-hydroxyheptacos-18-en-8-one
CID 160625348
oxo-(1,2,3-trihydroxy-4-oxohenicos-12-en-3-yl)phosphanium
CID 173152310
sodium 2-aminoethyl [19-[(1S)-1,2-dihydroxyethyl]-18,20-dioxoheptatriacontan-19-yl] phosphate
CID 87577708
11-(1,2-dihydroxyethyl)-11-hydroxyhenicos-8-ene-10,12-dione
CID 173393315
19-(1,2-dihydroxyethyl)-19-hydroxyheptatriaconta-9,28-diene-18,20-dione;trimethyl(2-phosphonooxyethyl)azanium
CID 173499910
17-(1,2-dihydroxyethyl)-17-hydroxynonatriaconta-19,21,23,25,27,29-hexaene-16,18-dione
CID 164829544
19,20-dihydroxy-19-(1-hydroxyheptadecyl)hexatriacont-9-en-18-one
CID 173370329

Frequently Asked Questions

What is the IUPAC name of chloro bis[19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriaconta-9,28-dien-19-yl] phosphate?
The IUPAC name of chloro bis[19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriaconta-9,28-dien-19-yl] phosphate (CID 173438757) is chloro bis[19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriaconta-9,28-dien-19-yl] phosphate.
What is the SMILES notation for chloro bis[19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriaconta-9,28-dien-19-yl] phosphate?
The canonical SMILES for chloro bis[19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriaconta-9,28-dien-19-yl] phosphate is CCCCCCCCC=CCCCCCCCC(=O)C(OP(=O)(OCl)OC(C(=O)CCCCCCCC=CCCCCCCCC)(C(=O)CCCCCCCC=CCCCCCCCC)C(O)CO)(C(=O)CCCCCCCC=CCCCCCCCC)C(O)CO.
What is the InChIKey of chloro bis[19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriaconta-9,28-dien-19-yl] phosphate?
The InChIKey is QAZZTVJXNZFQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H142ClO12P/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-71(82)77(75(86)69-80,72(83)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)89-92(88,91-79)90-78(76(87)70-81,73(84)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)74(85)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h33-40,75-76,80-81,86-87H,5-32,41-70H2,1-4H3.
What are the key properties of chloro bis[19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriaconta-9,28-dien-19-yl] phosphate?
chloro bis[19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriaconta-9,28-dien-19-yl] phosphate has a molecular weight of 1338.41 g/mol, XLogP of 22.91, 73 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for chloro bis[19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriaconta-9,28-dien-19-yl] phosphate is sourced from PubChem (CID 173438757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).