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Oleanolic aldehyde

CAT: 0013-GTR19230058-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19230058-01Size:50 mg
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Description
Oleanolic aldehyde is a small molecule antimicrobial agent effective against oral pathogens such as Streptococcus mutans (MIC 488 μg/mL) and Porphyromonas gingivalis (MIC 250 μg/mL) . It is used in dental caries and periodontal disease research, with studies exploring its mechanisms in both in vitro antibacterial assays and in vivo models of oral infection.
CAS Number
17020-22-3
Field of Research
Infectious Disease & Virology
Smiles
C[C@]12C ([C@]3 ([C@@] (C=O) (CC1) CCC (C) (C) C3) [H]) =CC[C@]4 ([C@@]2 (C) CC[C@@]5 ([C@]4 (C) CC[C@H] (O) C5 (C) C) [H]) [H]
Molecular Formula
C30H48O2
Molecular Weight
440.7
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Oleanolic aldehyde

Oleanolic aldehyde is a pentacyclic triterpenoid and hydroxyaldehyde that is erythrodiol in which the primary hydroxy group at position 28 has been oxidised to the corresponding aldehyde. It is found in grapes and olives. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a secondary alcohol and a hydroxyaldehyde. It is functionally related to an erythrodiol. It derives from a hydride of an oleanane.

CAS Number17020-22-3
PubChem CID10321055
IUPAC Name(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbaldehyde
Molecular FormulaC30H48O2
Molecular Weight440.7
XLogP7.4
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count32
Formal Charge0
Complexity838
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C=O)C)C)(C)C)O
InChI
InChI=1S/C30H48O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,19,21-24,32H,9-18H2,1-7H3/t21-,22-,23+,24-,27-,28+,29+,30+/m0/s1
InChIKey
STHRNDDZYFUIDO-OSQDELBUSA-N
Chemical Structure
2D Structure
2D structure of Oleanolic aldehyde
CAS: 17020-22-3
CID: 10321055
Formula: C30H48O2
MW: 440.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight440.7
XLogP37.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass440.365430770
Monoisotopic Mass440.365430770
Topological Polar Surface Area37.3 Ų
Heavy Atom Count32
Formal Charge0
Complexity838
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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