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Cabraleadiol monoacetate

CAT: 0804-HY-N2976Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-N2976Size:1 Each
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Description
Cabraleadiol monoacetate is a compound isolated from the lichen Pyxine consocians Vainio. Cabraleadiol monoacetate shows mosquito larvicidal activity against the second instar larvae of Aedes aegypti[1].
CAS Number
35833-62-6
Product Name Alternative
Betulafolianediol 3-acetate; Cabraleadiol 3-acetate
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/cabraleadiol-monoacetate.html
Solubility
10 mM in DMSO
Smiles
C[C@@]1(CC[C@@]2([H])C3(C)C)[C@@](CC[C@@]4([H])[C@]1(CC[C@]4([H])[C@@](O[C@@H]5C(C)(O)C)(CC5)C)C)([H])[C@]2(CC[C@H]3OC(C)=O)C
Molecular Formula
C32H54O4
Molecular Weight
502.77
References & Citations
[1]Selvaluxmy Kathirgamanathar, et al. Chemistry and Bioactivity of Physciaceae Lichens Pyxine consocians. and Heterodermia leucomelos.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Cabraleadiol monoacetate

Cabraleadiol monoacetate is a tertiary alcohol, a tetracyclic triterpenoid, a member of oxolanes and an acetate ester. It has a role as a plant metabolite. It derives from a hydride of a dammarane.

CAS Number35833-62-6
PubChem CID12019028
IUPAC Name[(3R,5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Molecular FormulaC32H54O4
Molecular Weight502.8
XLogP7.8
Topological Polar Surface Area55.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count36
Formal Charge0
Complexity895
SMILES
CC(=O)O[C@@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H](CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)[C@@]5(CC[C@H](O5)C(C)(C)O)C)C
InChI
InChI=1S/C32H54O4/c1-20(33)35-25-14-16-29(6)23(27(25,2)3)13-18-31(8)24(29)11-10-21-22(12-17-30(21,31)7)32(9)19-15-26(36-32)28(4,5)34/h21-26,34H,10-19H2,1-9H3/t21-,22+,23+,24-,25-,26+,29+,30-,31-,32+/m1/s1
InChIKey
MYKPKZPRXSYQEQ-QCPMDXGFSA-N
Chemical Structure
2D Structure
2D structure of Cabraleadiol monoacetate
CAS: 35833-62-6
CID: 12019028
Formula: C32H54O4
MW: 502.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight502.8
XLogP37.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass502.40221020
Monoisotopic Mass502.40221020
Topological Polar Surface Area55.8 Ų
Heavy Atom Count36
Formal Charge0
Complexity895
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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