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Benzoylhypaconitine

CAT: 0607-N1943-20Size: 20 mgDry Ice: NoHazardous: No
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CAT#:0607-N1943-20Size:20 mg
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CAS Number
63238-66-4
Product Name Alternative
(3S,6S,6aS,7R,7aR,10S,11S,11aR,12R,13R)-9,11,11a-trihydroxy-6,10,13-trimethoxy-3-(methoxymethyl)-1-methyltetradecahydro-1H-3,6a,12-(epiethane[1,1,2]triyl)-7,9-methanonaphtho[2,3-b]azocin-8-yl benzoate
Field of Research
Natural Products
Purity
0.98
Form
A solid
Solubility
≥57.3 mg/mL in DMSO; ≥52 mg/mL in EtOH; ≥71.8 mg/mL in H2O
Smiles
[H]C([C@@](COC)(CN(C12)C)C3[C@]41[C@@]5([H])[C@@](C(OC(C6=CC=CC=C6)=O)([H])C7(O)C5)([H])[C@](O)([C@](O)([H])[C@]7([H])OC)[C@H]2[C@]3([H])OC)([H])C[C@]4([H])OC
Molecular Formula
C31H43NO9
Molecular Weight
573.67
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Benzoylhypaconine

Benzoylhypaconine is a diterpene alkaloid with formula C31H43NO9 that is isolated from several Aconitum species. It has a role as a xenobiotic, a phytotoxin, a plant metabolite, a human urinary metabolite and a rat metabolite. It is a diterpene alkaloid, a tertiary alcohol, a triol, 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 Number63238-66-4
PubChem CID123132012
IUPAC Name[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13S,16S,17R,18R)-5,7,8-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 FormulaC31H43NO9
Molecular Weight573.7
XLogP0.3
Topological Polar Surface Area127
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count41
Formal Charge0
Complexity1050
SMILES
CN1C[C@@]2(CC[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)COC
InChI
InChI=1S/C31H43NO9/c1-32-14-28(15-37-2)12-11-18(38-3)30-17-13-29(35)25(41-27(34)16-9-7-6-8-10-16)19(17)31(36,24(33)26(29)40-5)20(23(30)32)21(39-4)22(28)30/h6-10,17-26,33,35-36H,11-15H2,1-5H3/t17-,18+,19-,20+,21+,22-,23?,24+,25-,26+,28+,29-,30+,31-/m1/s1
InChIKey
MDFCJNFOINXVSU-SQZQQIIISA-N
Chemical Structure
2D Structure
2D structure of Benzoylhypaconine
CAS: 63238-66-4
CID: 123132012
Formula: C31H43NO9
MW: 573.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight573.7
XLogP30.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass573.29378195
Monoisotopic Mass573.29378195
Topological Polar Surface Area127 Ų
Heavy Atom Count41
Formal Charge0
Complexity1050
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS3840451-01Benzoylhypaconitine
A14598-25Benzoylhypaconitine 25mg
A14598-5Benzoylhypaconitine 5mg
A14598-50Benzoylhypaconitine 50mg
A14598-10Benzoylhypaconitine 10mg
A14598-10mM-DBenzoylhypaconitine 10mM * 1mL in DMSO

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