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Mesaconitine 50mg

CAT: 0628-A14477-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A14477-50Size:50 mg
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CAS Number
2752-64-9

Chemical Information

Mesaconitine

mesaconitine has been reported in Aconitum jaluense, Aconitum japonicum, and other organisms with data available.

CAS Number2752-64-9
PubChem CID16401314
IUPAC Name[(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-8-acetyloxy-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
Molecular FormulaC33H45NO11
Molecular Weight631.7
XLogP-0.1
Topological Polar Surface Area153
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count10
Heavy Atom Count45
Formal Charge0
Complexity1200
SMILES
CC(=O)O[C@@]12[C@@H]3[C@@H](C[C@@]([C@@H]3OC(=O)C4=CC=CC=C4)([C@H]([C@@H]1O)OC)O)[C@]56[C@H](C[C@H]([C@@]7([C@H]5[C@H]([C@H]2[C@H]6N(C7)C)OC)COC)O)OC
InChI
InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20+,21-,22+,23+,24-,25-,26+,27-,28+,30+,31-,32+,33-/m1/s1
InChIKey
XUHJBXVYNBQQBD-GQPWXMLZSA-N
Chemical Structure
2D Structure
2D structure of Mesaconitine
CAS: 2752-64-9
CID: 16401314
Formula: C33H45NO11
MW: 631.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight631.7
XLogP3-0.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count10
Exact Mass631.29926125
Monoisotopic Mass631.29926125
Topological Polar Surface Area153 Ų
Heavy Atom Count45
Formal Charge0
Complexity1200
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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