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Crassicauline A 10mg

CAT: 0628-A14615-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A14615-10Size:10 mg
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CAS Number
79592-91-9

Chemical Information

Crassicauline A

Crassicauline A is a diterpene alkaloid with formula C35H49NO10 that is isolated from several Aconitum species. It has a role as a xenobiotic, a plant metabolite and a human urinary metabolite. It is a diterpene alkaloid, a tertiary alcohol, an aromatic ether, a bridged compound, a benzoate ester, an organic heteropolycyclic compound, a polyether, an acetate ester and a tertiary amino compound. It derives from a hydride of an aconitane.

CAS Number79592-91-9
PubChem CID20055838
IUPAC Name[(1S,2R,3R,4R,5S,6S,8R,9R,13S,16S,17R,18R)-8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
Molecular FormulaC35H49NO10
Molecular Weight643.8
XLogP2.2
Topological Polar Surface Area122
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Heavy Atom Count46
Formal Charge0
Complexity1190
SMILES
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=C(C=C7)OC)O)OC)OC(=O)C)OC)OC)COC
InChI
InChI=1S/C35H49NO10/c1-8-36-17-32(18-40-3)14-13-23(42-5)35-22-15-33(39)24(43-6)16-34(46-19(2)37,26(29(35)36)27(44-7)28(32)35)25(22)30(33)45-31(38)20-9-11-21(41-4)12-10-20/h9-12,22-30,39H,8,13-18H2,1-7H3/t22-,23+,24+,25-,26+,27+,28-,29?,30-,32+,33+,34-,35+/m1/s1
InChIKey
GAZDXIGXYWVWQX-QVAFJCLZSA-N
Chemical Structure
2D Structure
2D structure of Crassicauline A
CAS: 79592-91-9
CID: 20055838
Formula: C35H49NO10
MW: 643.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight643.8
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Exact Mass643.33564676
Monoisotopic Mass643.33564676
Topological Polar Surface Area122 Ų
Heavy Atom Count46
Formal Charge0
Complexity1190
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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