[(Z)-18-(2,3-dihydroxypropyl)-17-hydroxy-17-(hydroxymethyl)-19-oxohexatriacont-27-en-18-yl] dihydrogen phosphate

C40H79O9P — CID 174676726

IUPAC[(Z)-18-(2,3-dihydroxypropyl)-17-hydroxy-17-(hydroxymethyl)-19-oxohexatriacont-27-en-18-yl] dihydrogen phosphate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(CC(O)CO)(OP(=O)(O)O)C(O)(CO)CCCCCCCCCCCCCCCC
InChIInChI=1S/C40H79O9P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-38(44)40(34-37(43)35-41,49-50(46,47)48)39(45,36-42)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,37,41-43,45H,3-16,18,20-36H2,1-2H3,(H2,46,47,48)/b19-17-
InChIKeyGWRPJIUXWZRWAM-ZPHPHTNESA-N
MW735.04 g/mol
LogP9.78
Rot. Bonds38

About [(Z)-18-(2,3-dihydroxypropyl)-17-hydroxy-17-(hydroxymethyl)-19-oxohexatriacont-27-en-18-yl] dihydrogen phosphate

[(Z)-18-(2,3-dihydroxypropyl)-17-hydroxy-17-(hydroxymethyl)-19-oxohexatriacont-27-en-18-yl] dihydrogen phosphate (PubChem CID 174676726) has the molecular formula C40H79O9P and a molecular weight of 735.04 g/mol. Its IUPAC name is [(Z)-18-(2,3-dihydroxypropyl)-17-hydroxy-17-(hydroxymethyl)-19-oxohexatriacont-27-en-18-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(Z)-18-(2,3-dihydroxypropyl)-17-hydroxy-17-(hydroxymethyl)-19-oxohexatriacont-27-en-18-yl] dihydrogen phosphate
PubChem CID174676726
Molecular FormulaC40H79O9P
Molecular Weight735.04 g/mol
Exact Mass734.55
IUPAC Name[(Z)-18-(2,3-dihydroxypropyl)-17-hydroxy-17-(hydroxymethyl)-19-oxohexatriacont-27-en-18-yl] dihydrogen phosphate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(CC(O)CO)(OP(=O)(O)O)C(O)(CO)CCCCCCCCCCCCCCCC
InChIInChI=1S/C40H79O9P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-38(44)40(34-37(43)35-41,49-50(46,47)48)39(45,36-42)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,37,41-43,45H,3-16,18,20-36H2,1-2H3,(H2,46,47,48)/b19-17-
InChIKeyGWRPJIUXWZRWAM-ZPHPHTNESA-N
XLogP9.78
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds38
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500735.04
LogP ≤ 59.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

[(Z)-19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriacont-9-en-19-yl] dihydrogen phosphate
CID 174717619
octadec-9-enoic acid;phosphono dihydrogen phosphate;propane-1,2,3-triol
CID 173351847
19-(1,2-dihydroxyethyl)-19-hydroxypentatriacont-9-en-18-one
CID 54486383
9-(1,2-dihydroxyethyl)-9-hydroxyheptacos-18-en-8-one
CID 160625348
[(2S)-1,3-dihydroxy-2-[(Z)-octadec-9-enoyl]oxy-4-oxononadecan-3-yl]phosphonic acid
CID 87139964
calcium;octadecanoate;octadec-9-enoate;propane-1,2,3-triol
CID 173460132
2,3-dihydroxypropyl 2-hexadeca-7,10-dienyl-2-octadec-9-enoyl-3-oxoicos-11-enoate
CID 91284581
(Z)-19-(2,3-dihydroxypropyl)-19-(2-hydroxyethoxycarbonyl)pentatriacont-26-enoic acid
CID 87208577
[(2S)-2,3-dihydroxypropyl] (Z)-octadec-11-enoate
CID 53480977
2,3-dihydroxypropyl (Z)-pentadec-9-enoate
CID 138299634
[(2R)-2,3-dihydroxypropyl] octadec-9-enoate
CID 54294271
chloro bis[19-(1,2-dihydroxyethyl)-18,20-dioxoheptatriaconta-9,28-dien-19-yl] phosphate
CID 173438757

Frequently Asked Questions

What is the IUPAC name of [(Z)-18-(2,3-dihydroxypropyl)-17-hydroxy-17-(hydroxymethyl)-19-oxohexatriacont-27-en-18-yl] dihydrogen phosphate?
The IUPAC name of [(Z)-18-(2,3-dihydroxypropyl)-17-hydroxy-17-(hydroxymethyl)-19-oxohexatriacont-27-en-18-yl] dihydrogen phosphate (CID 174676726) is [(Z)-18-(2,3-dihydroxypropyl)-17-hydroxy-17-(hydroxymethyl)-19-oxohexatriacont-27-en-18-yl] dihydrogen phosphate.
What is the SMILES notation for [(Z)-18-(2,3-dihydroxypropyl)-17-hydroxy-17-(hydroxymethyl)-19-oxohexatriacont-27-en-18-yl] dihydrogen phosphate?
The canonical SMILES for [(Z)-18-(2,3-dihydroxypropyl)-17-hydroxy-17-(hydroxymethyl)-19-oxohexatriacont-27-en-18-yl] dihydrogen phosphate is CCCCCCCC/C=C\CCCCCCCC(=O)C(CC(O)CO)(OP(=O)(O)O)C(O)(CO)CCCCCCCCCCCCCCCC.
What is the InChIKey of [(Z)-18-(2,3-dihydroxypropyl)-17-hydroxy-17-(hydroxymethyl)-19-oxohexatriacont-27-en-18-yl] dihydrogen phosphate?
The InChIKey is GWRPJIUXWZRWAM-ZPHPHTNESA-N. The full InChI is InChI=1S/C40H79O9P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-38(44)40(34-37(43)35-41,49-50(46,47)48)39(45,36-42)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h17,19,37,41-43,45H,3-16,18,20-36H2,1-2H3,(H2,46,47,48)/b19-17-.
What are the key properties of [(Z)-18-(2,3-dihydroxypropyl)-17-hydroxy-17-(hydroxymethyl)-19-oxohexatriacont-27-en-18-yl] dihydrogen phosphate?
[(Z)-18-(2,3-dihydroxypropyl)-17-hydroxy-17-(hydroxymethyl)-19-oxohexatriacont-27-en-18-yl] dihydrogen phosphate has a molecular weight of 735.04 g/mol, XLogP of 9.78, 38 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-18-(2,3-dihydroxypropyl)-17-hydroxy-17-(hydroxymethyl)-19-oxohexatriacont-27-en-18-yl] dihydrogen phosphate is sourced from PubChem (CID 174676726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).