3,4,5,6,7-pentahydroxytricosan-2-one

C23H46O6 — CID 174361603

IUPAC3,4,5,6,7-pentahydroxytricosan-2-one
SMILESCCCCCCCCCCCCCCCCC(O)C(O)C(O)C(O)C(O)C(C)=O
InChIInChI=1S/C23H46O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(25)21(27)23(29)22(28)20(26)18(2)24/h19-23,25-29H,3-17H2,1-2H3
InChIKeyATIUOTUUOYOQEK-UHFFFAOYSA-N
MW418.62 g/mol
LogP3.25
Rot. Bonds20

About 3,4,5,6,7-pentahydroxytricosan-2-one

3,4,5,6,7-pentahydroxytricosan-2-one (PubChem CID 174361603) has the molecular formula C23H46O6 and a molecular weight of 418.62 g/mol. Its IUPAC name is 3,4,5,6,7-pentahydroxytricosan-2-one.

Molecular Properties

Compound Name3,4,5,6,7-pentahydroxytricosan-2-one
PubChem CID174361603
Molecular FormulaC23H46O6
Molecular Weight418.62 g/mol
Exact Mass418.33
IUPAC Name3,4,5,6,7-pentahydroxytricosan-2-one
SMILESCCCCCCCCCCCCCCCCC(O)C(O)C(O)C(O)C(O)C(C)=O
InChIInChI=1S/C23H46O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(25)21(27)23(29)22(28)20(26)18(2)24/h19-23,25-29H,3-17H2,1-2H3
InChIKeyATIUOTUUOYOQEK-UHFFFAOYSA-N
XLogP3.25
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.62
LogP ≤ 53.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptyl] 2-hydroxyoctadecanoate
CID 88861811
(3R,6S,7R,8S,9R)-3-hexyl-6,7,8,9-tetrahydroxyundecane-2,5,10-trione
CID 159124417
hexadecanoyl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyicosanoate
CID 139641071
tris(decanoic acid);bis((3R,4S,5R,6R)-3,4,5,6,7-pentahydroxyheptan-2-one)
CID 158056245
octadecanoic acid;3,4,5,6,7-pentahydroxyheptan-2-one
CID 174582302
3-(1-hydroxyheptyl)undecan-2-one
CID 101077785
4-hydroxy-3-methyldecan-2-one
CID 14120382
17,18,19-trihydroxynonatriacontan-16-one
CID 174215944
(2S,3R,4R,5R)-nonadecane-1,2,3,4,5-pentol
CID 135030850
nonacosane-14,15-diol
CID 91509633
1-(methylamino)dodecane-2,3,4,5,6-pentol
CID 140845274
3-methyltridecan-2-one
CID 58341645

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6,7-pentahydroxytricosan-2-one?
The IUPAC name of 3,4,5,6,7-pentahydroxytricosan-2-one (CID 174361603) is 3,4,5,6,7-pentahydroxytricosan-2-one.
What is the SMILES notation for 3,4,5,6,7-pentahydroxytricosan-2-one?
The canonical SMILES for 3,4,5,6,7-pentahydroxytricosan-2-one is CCCCCCCCCCCCCCCCC(O)C(O)C(O)C(O)C(O)C(C)=O.
What is the InChIKey of 3,4,5,6,7-pentahydroxytricosan-2-one?
The InChIKey is ATIUOTUUOYOQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(25)21(27)23(29)22(28)20(26)18(2)24/h19-23,25-29H,3-17H2,1-2H3.
What are the key properties of 3,4,5,6,7-pentahydroxytricosan-2-one?
3,4,5,6,7-pentahydroxytricosan-2-one has a molecular weight of 418.62 g/mol, XLogP of 3.25, 20 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6,7-pentahydroxytricosan-2-one is sourced from PubChem (CID 174361603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).