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Acetylsventenic acid

CAT: 0804-HY-N2814Size: 1 EachDry Ice: NoHazardous: No
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Description
Acetylsventenic acid is a Diterpenoids product that can be isolated from the herbs of Rabdosia excisa[1].
CAS Number
126737-42-6
UNSPSC
12352211
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/acetylsventenic-acid.html
Smiles
CC(O[C@@H]1[C@]23[C@](CC[C@](C(C3)=C)([H])C2)([H])[C@]4([C@]([C@](C)(CCC4)C(O)=O)([H])C1)C)=O
Molecular Formula
C22H32O4
Molecular Weight
360.49
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

(1R,2S,4S,5S,9S,10S,13S)-2-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CAS Number126737-42-6
PubChem CID168013379
IUPAC Name(1R,2S,4S,5S,9S,10S,13S)-2-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
Molecular FormulaC22H32O4
Molecular Weight360.5
XLogP4.5
Topological Polar Surface Area63.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count26
Formal Charge0
Complexity669
SMILES
CC(=O)O[C@H]1C[C@H]2[C@@](CCC[C@]2(C)C(=O)O)([C@H]3[C@]14C[C@H](CC3)C(=C)C4)C
InChI
InChI=1S/C22H32O4/c1-13-11-22-12-15(13)6-7-16(22)20(3)8-5-9-21(4,19(24)25)17(20)10-18(22)26-14(2)23/h15-18H,1,5-12H2,2-4H3,(H,24,25)/t15-,16-,17-,18-,20-,21-,22-/m0/s1
InChIKey
OTGKWSJHAGHYIW-OIELIUQCSA-N
Chemical Structure
2D Structure
2D structure of (1R,2S,4S,5S,9S,10S,13S)-2-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CAS: 126737-42-6
CID: 168013379
Formula: C22H32O4
MW: 360.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight360.5
XLogP34.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass360.23005950
Monoisotopic Mass360.23005950
Topological Polar Surface Area63.6 Ų
Heavy Atom Count26
Formal Charge0
Complexity669
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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