Benzoylmesaconine

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CAS Number

63238-67-5

Chemical Information

Benzoylmesaconine

Benzoylmesaconine is a diterpene alkaloid with formula C31H43NO10 that is isolated from several Aconitum species. It has a role as an antiinfective agent, an analgesic and a plant metabolite. It is a diterpene alkaloid, a tertiary alcohol, a tetrol, a secondary alcohol, a bridged compound, a benzoate ester, an organic heteropolycyclic compound, a polyether and a tertiary amino compound. It derives from a hydride of an aconitane.

CAS Number	63238-67-5
PubChem CID	24832659
IUPAC Name	[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-5,7,8,14-tetrahydroxy-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 Formula	C31H43NO10
Molecular Weight	589.7
XLogP	-0.7
Topological Polar Surface Area	147
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	8
Heavy Atom Count	42
Formal Charge	0
Complexity	1090

SMILES

CN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC

InChI

InChI=1S/C31H43NO10/c1-32-13-28(14-38-2)17(33)11-18(39-3)30-16-12-29(36)25(42-27(35)15-9-7-6-8-10-15)19(16)31(37,24(34)26(29)41-5)20(23(30)32)21(40-4)22(28)30/h6-10,16-26,33-34,36-37H,11-14H2,1-5H3/t16-,17-,18+,19-,20+,21+,22-,23?,24+,25-,26+,28+,29-,30+,31-/m1/s1

InChIKey

PULWZCUZNRVAHT-IJNXHYLPSA-N

Chemical Structure

2D Structure

CAS: 63238-67-5

CID: 24832659

Formula: C31H43NO10

MW: 589.7

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	589.7
XLogP3	-0.7
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	8
Exact Mass	589.28869657
Monoisotopic Mass	589.28869657
Topological Polar Surface Area	147 Å²
Heavy Atom Count	42
Formal Charge	0
Complexity	1090
Isotope Atom Count	0
Defined Atom Stereocenter Count	14
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
MBS3611450-01	Benzoylmesaconine
GTR19154802	Benzoylmesaconine hydrochloride
371222	Benzoylmesaconine discontinued
HY-N13392	Benzoylmesaconine (hydrochloride)
B208388	Benzoylmesaconine Acetate Salt
TBW00472	Benzoylmesaconine-7-Palmitate

Benzoylmesaconine

Chemical Information

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