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Bulleyaconitine A

CAT: 0572-TRC-B689710-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B689710-10MGSize:10 mg
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CAS Number
107668-79-1
Synonyms
Methanone, [(1α,6α,14α,16β)-8-(acetyloxy)-20-ethyl-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl) aconitan-14-yl](4-methoxyphenyl)-; 2H-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine, methanone deriv.; Aconitane, methanone deriv.; Bulleyaconitine A; [(1α,6α,14α,16β)-8-(Acetyloxy)-20-ethyl-13-hydroxy-1,6,16-trimethoxy-4-(methoxymethyl) aconitan-14-yl](4-methoxyphenyl)methanone
Hazard Statement
Fatal if swallowed; UN number: UN1544; Packing Group: II
Smiles
CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@H](C[C@](OC(=O)C)([C@@H]([C@H](OC)[C@H]23)C14)[C@H]5[C@H]6C(=O)c7ccc(OC)cc7)OC
Molecular Formula
C35 H49 N O9
Molecular Weight
627.76
InChI
InChI=1S/C35H49NO9/c1-8-36-17-32(18-40-3)14-13-23(42-5)35-22-15-33(39)24(43-6)16-34(45-19(2)37,27(31(35)36)29(44-7)30(32)35)25(22)26(33)28(38)20-9-11-21(41-4)12-10-20/h9-12,22-27,29-31,39H,8,13-18H2,1-7H3/t22-,23+,24+,25-,26+,27+,29+,30-,31?,32+,33+,34-,35+/m1/s1
Shipping Conditions
Room Temperature

Chemical Information

Bulleyaconitine A

isolated from Aconitum bulleyanum Diel; structure given in first source

CAS Number107668-79-1
PubChem CID139032942
IUPAC Name[(1S,2R,3R,4R,5R,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-NWDFBOQYSA-N
Chemical Structure
2D Structure
2D structure of Bulleyaconitine A
CAS: 107668-79-1
CID: 139032942
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

Alternative Products

CatalogName
RM-B120910-01Bulleyaconitine A
HY-N0239RBulleyaconitine A (Standard)

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