[(Z)-18-amino-16,19-dioxohexatriacont-27-en-17-yl] dihydrogen phosphate

C36H70NO6P — CID 118002469

IUPAC[(Z)-18-amino-16,19-dioxohexatriacont-27-en-17-yl] dihydrogen phosphate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(N)C(OP(=O)(O)O)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H70NO6P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-33(38)35(37)36(43-44(40,41)42)34(39)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,35-36H,3-16,19-32,37H2,1-2H3,(H2,40,41,42)/b18-17-
InChIKeyYPACBRQKBBQFDW-ZCXUNETKSA-N
MW643.93 g/mol
LogP10.45
Rot. Bonds34

About [(Z)-18-amino-16,19-dioxohexatriacont-27-en-17-yl] dihydrogen phosphate

[(Z)-18-amino-16,19-dioxohexatriacont-27-en-17-yl] dihydrogen phosphate (PubChem CID 118002469) has the molecular formula C36H70NO6P and a molecular weight of 643.93 g/mol. Its IUPAC name is [(Z)-18-amino-16,19-dioxohexatriacont-27-en-17-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(Z)-18-amino-16,19-dioxohexatriacont-27-en-17-yl] dihydrogen phosphate
PubChem CID118002469
Molecular FormulaC36H70NO6P
Molecular Weight643.93 g/mol
Exact Mass643.49
IUPAC Name[(Z)-18-amino-16,19-dioxohexatriacont-27-en-17-yl] dihydrogen phosphate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(N)C(OP(=O)(O)O)C(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H70NO6P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-33(38)35(37)36(43-44(40,41)42)34(39)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,35-36H,3-16,19-32,37H2,1-2H3,(H2,40,41,42)/b18-17-
InChIKeyYPACBRQKBBQFDW-ZCXUNETKSA-N
XLogP10.45
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.93
LogP ≤ 510.45
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'}

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Related Compounds

[(Z)-1-hydroxy-2,4-dioxohenicos-12-en-3-yl] dihydrogen phosphate
CID 87457223
(20,21-dihydroxy-18,22-dioxononatriacontan-19-yl) dihydrogen phosphate
CID 139927067
neodymium;phosphono (Z)-octadec-9-enoate
CID 175084367
[(E)-2-hydroxy-4-oxo-1-phosphonooxyhenicos-12-en-3-yl] (E)-octadec-9-enoate
CID 174743172
(octadec-9-enoylamino) dihydrogen phosphate
CID 173324708
phosphono docos-13-enoate
CID 173153244
2-amino-1,1,1-trihydroxyicos-11-en-3-one
CID 173363644
[17,19-di(hexadecanoyloxy)-16,20-dioxopentatriacontan-18-yl] (Z)-octadec-9-enoate
CID 142692878
amino (Z)-octadec-9-enoate
CID 87082504
di(octadec-9-enoyl)phosphinic acid
CID 173143631
(Z)-hexadec-9-enoic acid;phosphoric acid
CID 155410980
bis((Z)-octadec-9-enoic acid);phosphoric acid
CID 175722517

Frequently Asked Questions

What is the IUPAC name of [(Z)-18-amino-16,19-dioxohexatriacont-27-en-17-yl] dihydrogen phosphate?
The IUPAC name of [(Z)-18-amino-16,19-dioxohexatriacont-27-en-17-yl] dihydrogen phosphate (CID 118002469) is [(Z)-18-amino-16,19-dioxohexatriacont-27-en-17-yl] dihydrogen phosphate.
What is the SMILES notation for [(Z)-18-amino-16,19-dioxohexatriacont-27-en-17-yl] dihydrogen phosphate?
The canonical SMILES for [(Z)-18-amino-16,19-dioxohexatriacont-27-en-17-yl] dihydrogen phosphate is CCCCCCCC/C=C\CCCCCCCC(=O)C(N)C(OP(=O)(O)O)C(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(Z)-18-amino-16,19-dioxohexatriacont-27-en-17-yl] dihydrogen phosphate?
The InChIKey is YPACBRQKBBQFDW-ZCXUNETKSA-N. The full InChI is InChI=1S/C36H70NO6P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-33(38)35(37)36(43-44(40,41)42)34(39)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,35-36H,3-16,19-32,37H2,1-2H3,(H2,40,41,42)/b18-17-.
What are the key properties of [(Z)-18-amino-16,19-dioxohexatriacont-27-en-17-yl] dihydrogen phosphate?
[(Z)-18-amino-16,19-dioxohexatriacont-27-en-17-yl] dihydrogen phosphate has a molecular weight of 643.93 g/mol, XLogP of 10.45, 34 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-18-amino-16,19-dioxohexatriacont-27-en-17-yl] dihydrogen phosphate is sourced from PubChem (CID 118002469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).