Neoabietic acid

CAT: 0024-sc-215546ASize: 1 gDry Ice: NoHazardous: No

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CAT#:0024-sc-215546ASize:1 g

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CAS Number

471-77-2

Chemical Information

Neoabietic acid

Neoabietic acid is a diterpenoid.

CAS Number	471-77-2
PubChem CID	221118
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 Formula	C20H30O2
Molecular Weight	302.5
XLogP	5.1
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	22
Formal Charge	0
Complexity	552

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

CAS: 471-77-2

CID: 221118

Formula: C20H30O2

MW: 302.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	302.5
XLogP3	5.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	302.224580195
Monoisotopic Mass	302.224580195
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	552
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
sc-207666	Ethylenediaminediacetic Acid Dipropionic Acid
sc-278835	Chenodeoxycholic acid, free acid
sc-278835A	Chenodeoxycholic acid, free acid
sc-489909	Fluvoxamine Acid Trifluoroacetic Acid Salt
sc-258296	Trifluoroacetic acid, anhydride with trifluoromethanesulfonic acid
sc-202686	L-Ascorbic acid, free acid
sc-208143	P-Aminobenzoic acid, Free Acid
sc-208143B	P-Aminobenzoic acid, Free Acid
sc-208143A	P-Aminobenzoic acid, Free Acid
sc-221248	Aminomalonic Acid Bis (4-aminobutyric Acid) amide Trifluoroacetic Acid Salt

Catalog	Name
TRC-N389900-5MG	Neoabietic Acid
HY-133592R	Neoabietic acid (Standard)
OR1071368-01	Acid-apeg6-acid
MBS6083807-01	Medronic Acid (Methylenebiphosphonic Acid, Methylenediphosphonic Acid, Methanebisphosphonic Acid, Methanediphosphonic Acid, MDP)
L2500-01	Lipoic Acid (Thioctic Acid, (±) -α-Lipoic Acid)
041005	Cacodylic Acid (dimethylarsonic acid, dimethylarsinic acid)
MBS641082-01	Lipoic Acid (Thioctic Acid, Alpha Lipoic Acid)
O8099-01	Oxalacetic Acid (Oxaloacetic acid)
275335-01	Ethylenediaminediacetic acid dipropionic acid
MBS6036559-01	a-Lipoic Acid (Thioctic Acid)