[(Z)-19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriacont-9-en-19-yl] dihydrogen phosphate

C39H75O8P — CID 174717619

IUPAC[(Z)-19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriacont-9-en-19-yl] dihydrogen phosphate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(OP(=O)(O)O)(C(=O)CCCCCCCCCCCCCCCCC)C(O)CO
InChIInChI=1S/C39H75O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(41)39(38(43)35-40,47-48(44,45)46)37(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,38,40,43H,3-16,18,20-35H2,1-2H3,(H2,44,45,46)/b19-17-
InChIKeyZOTCZXCJQWUCNK-ZPHPHTNESA-N
MW702.99 g/mol
LogP10.62
Rot. Bonds37

About [(Z)-19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriacont-9-en-19-yl] dihydrogen phosphate

[(Z)-19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriacont-9-en-19-yl] dihydrogen phosphate (PubChem CID 174717619) has the molecular formula C39H75O8P and a molecular weight of 702.99 g/mol. Its IUPAC name is [(Z)-19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriacont-9-en-19-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(Z)-19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriacont-9-en-19-yl] dihydrogen phosphate
PubChem CID174717619
Molecular FormulaC39H75O8P
Molecular Weight702.99 g/mol
Exact Mass702.52
IUPAC Name[(Z)-19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriacont-9-en-19-yl] dihydrogen phosphate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(OP(=O)(O)O)(C(=O)CCCCCCCCCCCCCCCCC)C(O)CO
InChIInChI=1S/C39H75O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(41)39(38(43)35-40,47-48(44,45)46)37(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,38,40,43H,3-16,18,20-35H2,1-2H3,(H2,44,45,46)/b19-17-
InChIKeyZOTCZXCJQWUCNK-ZPHPHTNESA-N
XLogP10.62
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.99
LogP ≤ 510.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

chloro bis[19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriaconta-9,28-dien-19-yl] phosphate
CID 173438757
(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-hydroxyheptatriaconta-9,28-diene-18,20-dione;trimethyl(2-phosphonooxyethyl)azanium
CID 173499910
[(Z)-18-(2,3-dihydroxypropyl)-17-hydroxy-17-(hydroxymethyl)-19-oxohexatriacont-27-en-18-yl] dihydrogen phosphate
CID 174676726
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
octadec-9-enoic acid;phosphono dihydrogen phosphate;propane-1,2,3-triol
CID 173351847
[(2S)-1,3-dihydroxy-2-[(Z)-octadec-9-enoyl]oxy-4-oxononadecan-3-yl]phosphonic acid
CID 87139964

Frequently Asked Questions

What is the IUPAC name of [(Z)-19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriacont-9-en-19-yl] dihydrogen phosphate?
The IUPAC name of [(Z)-19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriacont-9-en-19-yl] dihydrogen phosphate (CID 174717619) is [(Z)-19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriacont-9-en-19-yl] dihydrogen phosphate.
What is the SMILES notation for [(Z)-19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriacont-9-en-19-yl] dihydrogen phosphate?
The canonical SMILES for [(Z)-19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriacont-9-en-19-yl] dihydrogen phosphate is CCCCCCCC/C=C\CCCCCCCC(=O)C(OP(=O)(O)O)(C(=O)CCCCCCCCCCCCCCCCC)C(O)CO.
What is the InChIKey of [(Z)-19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriacont-9-en-19-yl] dihydrogen phosphate?
The InChIKey is ZOTCZXCJQWUCNK-ZPHPHTNESA-N. The full InChI is InChI=1S/C39H75O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36(41)39(38(43)35-40,47-48(44,45)46)37(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,38,40,43H,3-16,18,20-35H2,1-2H3,(H2,44,45,46)/b19-17-.
What are the key properties of [(Z)-19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriacont-9-en-19-yl] dihydrogen phosphate?
[(Z)-19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriacont-9-en-19-yl] dihydrogen phosphate has a molecular weight of 702.99 g/mol, XLogP of 10.62, 37 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriacont-9-en-19-yl] dihydrogen phosphate is sourced from PubChem (CID 174717619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).