(20,21-dihydroxy-18,22-dioxononatriacontan-19-yl) dihydrogen phosphate

C39H77O8P — CID 139927067

IUPAC(20,21-dihydroxy-18,22-dioxononatriacontan-19-yl) dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)C(O)C(O)C(OP(=O)(O)O)C(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C39H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(40)37(42)38(43)39(47-48(44,45)46)36(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-39,42-43H,3-34H2,1-2H3,(H2,44,45,46)
InChIKeyGYTOXSCAOFRGPK-UHFFFAOYSA-N
MW705.01 g/mol
LogP10.85
Rot. Bonds38

About (20,21-dihydroxy-18,22-dioxononatriacontan-19-yl) dihydrogen phosphate

(20,21-dihydroxy-18,22-dioxononatriacontan-19-yl) dihydrogen phosphate (PubChem CID 139927067) has the molecular formula C39H77O8P and a molecular weight of 705.01 g/mol. Its IUPAC name is (20,21-dihydroxy-18,22-dioxononatriacontan-19-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(20,21-dihydroxy-18,22-dioxononatriacontan-19-yl) dihydrogen phosphate
PubChem CID139927067
Molecular FormulaC39H77O8P
Molecular Weight705.01 g/mol
Exact Mass704.54
IUPAC Name(20,21-dihydroxy-18,22-dioxononatriacontan-19-yl) dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)C(O)C(O)C(OP(=O)(O)O)C(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C39H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(40)37(42)38(43)39(47-48(44,45)46)36(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-39,42-43H,3-34H2,1-2H3,(H2,44,45,46)
InChIKeyGYTOXSCAOFRGPK-UHFFFAOYSA-N
XLogP10.85
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.01
LogP ≤ 510.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5,6,7-trihydroxytricosane-4,8-dione
CID 90387204
[(Z)-18-amino-16,19-dioxohexatriacont-27-en-17-yl] dihydrogen phosphate
CID 118002469
(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxododecanoic acid
CID 175982190
17,18,19-trihydroxynonatriacontan-16-one
CID 174215944
(2R,3S,4S,5R)-1,2,3,4,5-pentahydroxyoctadecan-6-one
CID 118678688
1,2,3,4,5-pentahydroxytetracosan-6-one
CID 174434517
(2R,3R,4S,5S)-1,2,3,4,5-pentahydroxytridecan-6-one
CID 87273636
(2R,3R,4S,5S)-1,2,3,4,5-pentahydroxydodecan-6-one
CID 163366048
(2R,3R,4S,5R)-1,2,3,4,5,6-hexahydroxypentadecan-7-one
CID 175836941
(2S,3R,4R,5R)-1,2,3,4,5,6-hexahydroxytetracosan-7-one
CID 141256889
1-[di(octadecanoyl)amino]propan-2-yl dihydrogen phosphate
CID 146675057
dotriacontan-16-yl dihydrogen phosphate
CID 87532136

Frequently Asked Questions

What is the IUPAC name of (20,21-dihydroxy-18,22-dioxononatriacontan-19-yl) dihydrogen phosphate?
The IUPAC name of (20,21-dihydroxy-18,22-dioxononatriacontan-19-yl) dihydrogen phosphate (CID 139927067) is (20,21-dihydroxy-18,22-dioxononatriacontan-19-yl) dihydrogen phosphate.
What is the SMILES notation for (20,21-dihydroxy-18,22-dioxononatriacontan-19-yl) dihydrogen phosphate?
The canonical SMILES for (20,21-dihydroxy-18,22-dioxononatriacontan-19-yl) dihydrogen phosphate is CCCCCCCCCCCCCCCCCC(=O)C(O)C(O)C(OP(=O)(O)O)C(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of (20,21-dihydroxy-18,22-dioxononatriacontan-19-yl) dihydrogen phosphate?
The InChIKey is GYTOXSCAOFRGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H77O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(40)37(42)38(43)39(47-48(44,45)46)36(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-39,42-43H,3-34H2,1-2H3,(H2,44,45,46).
What are the key properties of (20,21-dihydroxy-18,22-dioxononatriacontan-19-yl) dihydrogen phosphate?
(20,21-dihydroxy-18,22-dioxononatriacontan-19-yl) dihydrogen phosphate has a molecular weight of 705.01 g/mol, XLogP of 10.85, 38 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (20,21-dihydroxy-18,22-dioxononatriacontan-19-yl) dihydrogen phosphate is sourced from PubChem (CID 139927067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).