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Neoabietic Acid

CAT: 0572-TRC-N389900-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-N389900-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
471-77-2
Synonyms
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethylidene)-, [1R-(1α,4aβ,4bα,10aα)]-; Podocarp-8(14)-en-15-oic acid, 13-isopropylidene- (8CI); (1R,4aR,4bS,10aR)-1,2,3,4,4a,4b,5,6,7,9,10,10a-Dodecahydro-1,4a-dimethyl-7-(1-methylethylidene)-1-phenanthrenecarboxylic acid; CTCM 189; NSC 5007; Neoabietic acid
Hazard Statement
May cause an allergic skin reaction
Purity
>95% (HPLC)
Smiles
CC(=C1CC[C@H]2C(=C1)CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)C
Molecular Formula
C20 H30 O2
Molecular Weight
302.45
InChI
InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12,16-17H,5-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1
Additionnal Information
IUPAC name: (1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Neoabietic acid

Neoabietic acid is a diterpenoid.

CAS Number471-77-2
PubChem CID221118
IUPAC Name(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
Molecular FormulaC20H30O2
Molecular Weight302.5
XLogP5.1
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count22
Formal Charge0
Complexity552
SMILES
CC(=C1CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C
InChI
InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h12,16-17H,5-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1
InChIKey
KGMSWPSAVZAMKR-ONCXSQPRSA-N
Chemical Structure
2D Structure
2D structure of Neoabietic acid
CAS: 471-77-2
CID: 221118
Formula: C20H30O2
MW: 302.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight302.5
XLogP35.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass302.224580195
Monoisotopic Mass302.224580195
Topological Polar Surface Area37.3 Ų
Heavy Atom Count22
Formal Charge0
Complexity552
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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