tris(1,2-dihydroxy-3-oxohenicosan-4-yl) 2-hydroxypropane-1,2,3-tricarboxylate

C69H128O16 — CID 87208998

IUPACtris(1,2-dihydroxy-3-oxohenicosan-4-yl) 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCCCCCCCCCCCCCCCCCC(OC(=O)CC(O)(CC(=O)OC(CCCCCCCCCCCCCCCCC)C(=O)C(O)CO)C(=O)OC(CCCCCCCCCCCCCCCCC)C(=O)C(O)CO)C(=O)C(O)CO
InChIInChI=1S/C69H128O16/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-60(65(78)57(73)54-70)83-63(76)52-69(82,68(81)85-62(67(80)59(75)56-72)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-64(77)84-61(66(79)58(74)55-71)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h57-62,70-75,82H,4-56H2,1-3H3
InChIKeySAXSTOWUZUISHO-UHFFFAOYSA-N
MW1213.77 g/mol
LogP13.78
Rot. Bonds65

About tris(1,2-dihydroxy-3-oxohenicosan-4-yl) 2-hydroxypropane-1,2,3-tricarboxylate

tris(1,2-dihydroxy-3-oxohenicosan-4-yl) 2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 87208998) has the molecular formula C69H128O16 and a molecular weight of 1213.77 g/mol. Its IUPAC name is tris(1,2-dihydroxy-3-oxohenicosan-4-yl) 2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametris(1,2-dihydroxy-3-oxohenicosan-4-yl) 2-hydroxypropane-1,2,3-tricarboxylate
PubChem CID87208998
Molecular FormulaC69H128O16
Molecular Weight1213.77 g/mol
Exact Mass1212.92
IUPAC Nametris(1,2-dihydroxy-3-oxohenicosan-4-yl) 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCCCCCCCCCCCCCCCCCC(OC(=O)CC(O)(CC(=O)OC(CCCCCCCCCCCCCCCCC)C(=O)C(O)CO)C(=O)OC(CCCCCCCCCCCCCCCCC)C(=O)C(O)CO)C(=O)C(O)CO
InChIInChI=1S/C69H128O16/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-60(65(78)57(73)54-70)83-63(76)52-69(82,68(81)85-62(67(80)59(75)56-72)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-64(77)84-61(66(79)58(74)55-71)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h57-62,70-75,82H,4-56H2,1-3H3
InChIKeySAXSTOWUZUISHO-UHFFFAOYSA-N
XLogP13.78
TPSA271.72 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds65
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001213.77
LogP ≤ 513.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-1,2,4-trihydroxynonadecan-3-one
CID 56628431
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CID 20549528
(1,4-dihydroxy-3-oxohenicos-12-en-2-yl) acetate
CID 123549302
4-[4,5-bis(2,3-dihydroxypropanoyl)-1,2-dihydroxy-3-oxopentadecan-4-yl]oxy-5-decyl-4-(2,3-dihydroxypropanoyl)-1,2,7,8-tetrahydroxyoctane-3,6-dione
CID 170693216
2-(2-hydroxyoctanoyloxy)decanoic acid
CID 57111735
2-(2-hydroxyhexadecanoyloxy)hexadecanoic acid
CID 54201364
2,3-dihydroxypropanoyl 2-(2,3-dihydroxypropanoyl)decanoate
CID 135377568
2,3-dihydroxypropanoyl 2,3-dihydroxy-2-(hydroxymethyl)octadecanoate
CID 139806240
(Z)-2-(2,3-dihydroxypropanoyl)octadec-9-enoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87703803
2-hexadecanoyloxypentadecanoic acid
CID 133048852
2-docosanoyloxytetradecanoic acid
CID 133050681
2-octadecanoyloxytetracosanoic acid
CID 133049381

Frequently Asked Questions

What is the IUPAC name of tris(1,2-dihydroxy-3-oxohenicosan-4-yl) 2-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of tris(1,2-dihydroxy-3-oxohenicosan-4-yl) 2-hydroxypropane-1,2,3-tricarboxylate (CID 87208998) is tris(1,2-dihydroxy-3-oxohenicosan-4-yl) 2-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for tris(1,2-dihydroxy-3-oxohenicosan-4-yl) 2-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for tris(1,2-dihydroxy-3-oxohenicosan-4-yl) 2-hydroxypropane-1,2,3-tricarboxylate is CCCCCCCCCCCCCCCCCC(OC(=O)CC(O)(CC(=O)OC(CCCCCCCCCCCCCCCCC)C(=O)C(O)CO)C(=O)OC(CCCCCCCCCCCCCCCCC)C(=O)C(O)CO)C(=O)C(O)CO.
What is the InChIKey of tris(1,2-dihydroxy-3-oxohenicosan-4-yl) 2-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is SAXSTOWUZUISHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H128O16/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-60(65(78)57(73)54-70)83-63(76)52-69(82,68(81)85-62(67(80)59(75)56-72)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-64(77)84-61(66(79)58(74)55-71)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h57-62,70-75,82H,4-56H2,1-3H3.
What are the key properties of tris(1,2-dihydroxy-3-oxohenicosan-4-yl) 2-hydroxypropane-1,2,3-tricarboxylate?
tris(1,2-dihydroxy-3-oxohenicosan-4-yl) 2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 1213.77 g/mol, XLogP of 13.78, 65 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1,2-dihydroxy-3-oxohenicosan-4-yl) 2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 87208998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).