4-[4-(2,3-dihydroxypropanoyl)-1,2-dihydroxy-3-oxotridecan-4-yl]oxy-1,2,6,7-tetrahydroxy-4-nonylheptane-3,5-dione

C32H58O13 — CID 170693223

IUPAC4-[4-(2,3-dihydroxypropanoyl)-1,2-dihydroxy-3-oxotridecan-4-yl]oxy-1,2,6,7-tetrahydroxy-4-nonylheptane-3,5-dione
SMILESCCCCCCCCCC(OC(CCCCCCCCC)(C(=O)C(O)CO)C(=O)C(O)CO)(C(=O)C(O)CO)C(=O)C(O)CO
InChIInChI=1S/C32H58O13/c1-3-5-7-9-11-13-15-17-31(27(41)23(37)19-33,28(42)24(38)20-34)45-32(29(43)25(39)21-35,30(44)26(40)22-36)18-16-14-12-10-8-6-4-2/h23-26,33-40H,3-22H2,1-2H3
InChIKeyBXSKJEQOXNCMTK-UHFFFAOYSA-N
MW650.80 g/mol
LogP0.45
Rot. Bonds30

About 4-[4-(2,3-dihydroxypropanoyl)-1,2-dihydroxy-3-oxotridecan-4-yl]oxy-1,2,6,7-tetrahydroxy-4-nonylheptane-3,5-dione

4-[4-(2,3-dihydroxypropanoyl)-1,2-dihydroxy-3-oxotridecan-4-yl]oxy-1,2,6,7-tetrahydroxy-4-nonylheptane-3,5-dione (PubChem CID 170693223) has the molecular formula C32H58O13 and a molecular weight of 650.80 g/mol. Its IUPAC name is 4-[4-(2,3-dihydroxypropanoyl)-1,2-dihydroxy-3-oxotridecan-4-yl]oxy-1,2,6,7-tetrahydroxy-4-nonylheptane-3,5-dione.

Molecular Properties

Compound Name4-[4-(2,3-dihydroxypropanoyl)-1,2-dihydroxy-3-oxotridecan-4-yl]oxy-1,2,6,7-tetrahydroxy-4-nonylheptane-3,5-dione
PubChem CID170693223
Molecular FormulaC32H58O13
Molecular Weight650.80 g/mol
Exact Mass650.39
IUPAC Name4-[4-(2,3-dihydroxypropanoyl)-1,2-dihydroxy-3-oxotridecan-4-yl]oxy-1,2,6,7-tetrahydroxy-4-nonylheptane-3,5-dione
SMILESCCCCCCCCCC(OC(CCCCCCCCC)(C(=O)C(O)CO)C(=O)C(O)CO)(C(=O)C(O)CO)C(=O)C(O)CO
InChIInChI=1S/C32H58O13/c1-3-5-7-9-11-13-15-17-31(27(41)23(37)19-33,28(42)24(38)20-34)45-32(29(43)25(39)21-35,30(44)26(40)22-36)18-16-14-12-10-8-6-4-2/h23-26,33-40H,3-22H2,1-2H3
InChIKeyBXSKJEQOXNCMTK-UHFFFAOYSA-N
XLogP0.45
TPSA239.35 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds30
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500650.80
LogP ≤ 50.45
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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
2,3-dihydroxypropanoyl 2,2-dihydroxyoctadecanoate
CID 87508128
(2S)-1,2-dihydroxydecane-3,4-dione
CID 25023206
tetradecyl 2,3-dihydroxypropanoate
CID 23624049
tridecyl 2,3-dihydroxypropanoate
CID 141488973
[20-amino-19-(2,3-dihydroxypropanoyl)octatriacontan-19-yl] dihydrogen phosphate
CID 174546864
2,3-dihydroxypropanoyl icosanoate
CID 89407188
2,3-dihydroxypropanoyl octanoate
CID 21150881
2,3-dihydroxypropanoyl 2,3-dihydroxy-2-(hydroxymethyl)octadecanoate
CID 139806240
(3-ethyl-1,2-dihydroxynonan-3-yl) hexadecanoate
CID 87792092
1,2-dihydroxynonane-3,4-dione
CID 56664339
(2S)-1,2,4-trihydroxynonadecan-3-one
CID 56628431

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-dihydroxypropanoyl)-1,2-dihydroxy-3-oxotridecan-4-yl]oxy-1,2,6,7-tetrahydroxy-4-nonylheptane-3,5-dione?
The IUPAC name of 4-[4-(2,3-dihydroxypropanoyl)-1,2-dihydroxy-3-oxotridecan-4-yl]oxy-1,2,6,7-tetrahydroxy-4-nonylheptane-3,5-dione (CID 170693223) is 4-[4-(2,3-dihydroxypropanoyl)-1,2-dihydroxy-3-oxotridecan-4-yl]oxy-1,2,6,7-tetrahydroxy-4-nonylheptane-3,5-dione.
What is the SMILES notation for 4-[4-(2,3-dihydroxypropanoyl)-1,2-dihydroxy-3-oxotridecan-4-yl]oxy-1,2,6,7-tetrahydroxy-4-nonylheptane-3,5-dione?
The canonical SMILES for 4-[4-(2,3-dihydroxypropanoyl)-1,2-dihydroxy-3-oxotridecan-4-yl]oxy-1,2,6,7-tetrahydroxy-4-nonylheptane-3,5-dione is CCCCCCCCCC(OC(CCCCCCCCC)(C(=O)C(O)CO)C(=O)C(O)CO)(C(=O)C(O)CO)C(=O)C(O)CO.
What is the InChIKey of 4-[4-(2,3-dihydroxypropanoyl)-1,2-dihydroxy-3-oxotridecan-4-yl]oxy-1,2,6,7-tetrahydroxy-4-nonylheptane-3,5-dione?
The InChIKey is BXSKJEQOXNCMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58O13/c1-3-5-7-9-11-13-15-17-31(27(41)23(37)19-33,28(42)24(38)20-34)45-32(29(43)25(39)21-35,30(44)26(40)22-36)18-16-14-12-10-8-6-4-2/h23-26,33-40H,3-22H2,1-2H3.
What are the key properties of 4-[4-(2,3-dihydroxypropanoyl)-1,2-dihydroxy-3-oxotridecan-4-yl]oxy-1,2,6,7-tetrahydroxy-4-nonylheptane-3,5-dione?
4-[4-(2,3-dihydroxypropanoyl)-1,2-dihydroxy-3-oxotridecan-4-yl]oxy-1,2,6,7-tetrahydroxy-4-nonylheptane-3,5-dione has a molecular weight of 650.80 g/mol, XLogP of 0.45, 30 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3-dihydroxypropanoyl)-1,2-dihydroxy-3-oxotridecan-4-yl]oxy-1,2,6,7-tetrahydroxy-4-nonylheptane-3,5-dione is sourced from PubChem (CID 170693223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).