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Verbenacine

CAT: 0013-GTR19180096Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19180096Size:5 mg
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Description
Verbenacine
CAS Number
717901-03-6
Smiles
CC1=C[C@]23C[C@H]1CC[C@H]2[C@]1 (C) CC[C@@H] (O) [C@] (C) ([C@H]1CC3) C (O) =O |t:1|
Molecular Formula
C20H30O3
Molecular Weight
318.45
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Verbenacine
CAS Number717901-03-6
PubChem CID124355500
IUPAC Name(1S,4S,5S,6R,9S,10S,13R)-6-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
Molecular FormulaC20H30O3
Molecular Weight318.4
XLogP4.6
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count23
Formal Charge0
Complexity581
SMILES
CC1=C[C@@]23CC[C@H]4[C@]([C@@H]2CC[C@@H]1C3)(CC[C@H]([C@@]4(C)C(=O)O)O)C
InChI
InChI=1S/C20H30O3/c1-12-10-20-9-6-14-18(2,15(20)5-4-13(12)11-20)8-7-16(21)19(14,3)17(22)23/h10,13-16,21H,4-9,11H2,1-3H3,(H,22,23)/t13-,14+,15+,16-,18-,19+,20-/m1/s1
InChIKey
FOGNCTDMGISOGO-AZFOIECZSA-N
Chemical Structure
2D Structure
2D structure of Verbenacine
CAS: 717901-03-6
CID: 124355500
Formula: C20H30O3
MW: 318.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight318.4
XLogP34.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass318.21949481
Monoisotopic Mass318.21949481
Topological Polar Surface Area57.5 Ų
Heavy Atom Count23
Formal Charge0
Complexity581
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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