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Karacoline

CAT: 0127-BUP07120-05Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP07120-05Size:50 mg
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CAS Number
39089-30-0
Purity
=98%
Smiles
[H][C@]12C[C@]3([H])[C@]([H])([C@H]1O)[C@](O)(C[C@@H]2OC)C1C[C@@]2([H])C33C1N(CC)C[C@]2(C)CC[C@@H]3O

Chemical Information

Karacoline

karakoline has been reported in Aconitum carmichaelii and Aconitum karakolicum with data available.

CAS Number39089-30-0
PubChem CID11957575
IUPAC Name(1S,4S,5S,6S,8S,9S,13R,16S)-11-ethyl-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol
Molecular FormulaC22H35NO4
Molecular Weight377.5
XLogP1.1
Topological Polar Surface Area73.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count27
Formal Charge0
Complexity673
SMILES
CCN1C[C@@]2(CC[C@@H]([C@@]34C2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6CC4C5[C@H]6O)OC)O)O)C
InChI
InChI=1S/C22H35NO4/c1-4-23-10-20(2)6-5-16(24)22-12-7-11-14(27-3)9-21(26,17(12)18(11)25)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3/t11-,12?,13+,14+,15?,16+,17?,18+,19?,20+,21+,22-/m1/s1
InChIKey
HKQZUYOVMYOFIT-DAKPKMGASA-N
Chemical Structure
2D Structure
2D structure of Karacoline
CAS: 39089-30-0
CID: 11957575
Formula: C22H35NO4
MW: 377.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight377.5
XLogP31.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass377.25660860
Monoisotopic Mass377.25660860
Topological Polar Surface Area73.2 Ų
Heavy Atom Count27
Formal Charge0
Complexity673
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count4
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
452993Karacoline

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