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Dehydroabietal

CAT: 0931-T82591-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T82591-02Size:50 mg
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CAS Number
13601-88-2
Bioactivity
Dehydroabietal, a natural product, is present in Pinus brutia var. eldarica, Cedrus atlantica, and various other organisms [1].
Smiles
C[C@@]12C=3C(CC[C@]1([C@@](C=O)(C)CCC2)[H])=CC(C(C)C)=CC3
Molecular Formula
C20H28O
Molecular Weight
284.44
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Dehydroabietinal

Dehydroabietadienal is an abietane diterpenoid and a carbotricyclic compound.

CAS Number13601-88-2
PubChem CID11694869
IUPAC Name(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbaldehyde
Molecular FormulaC20H28O
Molecular Weight284.4
XLogP5.5
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count21
Formal Charge0
Complexity401
SMILES
CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)C=O)C
InChI
InChI=1S/C20H28O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h6,8,12-14,18H,5,7,9-11H2,1-4H3/t18-,19-,20+/m0/s1
InChIKey
YCLCHPWRGSDZKL-SLFFLAALSA-N
Chemical Structure
2D Structure
2D structure of Dehydroabietinal
CAS: 13601-88-2
CID: 11694869
Formula: C20H28O
MW: 284.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight284.4
XLogP35.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass284.214015512
Monoisotopic Mass284.214015512
Topological Polar Surface Area17.1 Ų
Heavy Atom Count21
Formal Charge0
Complexity401
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MBS5824241Dehydroabietal

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