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Abiesadine N

CAT: 0804-HY-133221Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-133221Size:1 Each
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Description
Abiesadine N is a Diterpenoids product that can be isolated from the barks of Pinus yunnanensis[1].
CAS Number
1159913-80-0
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/abiesadine-n.html
Smiles
O=C([C@]1(C)CCC[C@]2(C)C3=C(CC[C@@]12[H])C=C(C(C)(OC)C)C=C3)O
Molecular Formula
C21H30O3
Molecular Weight
330.46
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Abiesadine N

(1R,4aS,10aR)-7-(2-methoxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid has been reported in Abies chensiensis and Pinus yunnanensis with data available.

CAS Number1159913-80-0
PubChem CID46230129
IUPAC Name(1R,4aS,10aR)-7-(2-methoxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
Molecular FormulaC21H30O3
Molecular Weight330.5
XLogP4.7
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count24
Formal Charge0
Complexity499
SMILES
C[C@]12CCC[C@@]([C@@H]1CCC3=C2C=CC(=C3)C(C)(C)OC)(C)C(=O)O
InChI
InChI=1S/C21H30O3/c1-19(2,24-5)15-8-9-16-14(13-15)7-10-17-20(16,3)11-6-12-21(17,4)18(22)23/h8-9,13,17H,6-7,10-12H2,1-5H3,(H,22,23)/t17-,20-,21-/m1/s1
InChIKey
QBAITYMIZWFOLG-DUXKGJEZSA-N
Chemical Structure
2D Structure
2D structure of Abiesadine N
CAS: 1159913-80-0
CID: 46230129
Formula: C21H30O3
MW: 330.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight330.5
XLogP34.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass330.21949481
Monoisotopic Mass330.21949481
Topological Polar Surface Area46.5 Ų
Heavy Atom Count24
Formal Charge0
Complexity499
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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