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N-deacetyllappaconitine

CAT: 1410-M39612Size: 1 EachDry Ice: NoHazardous: No
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Description
N-deacetyllappaconitine
CAS Number
11033-64-0
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
———
Molecular Formula
———
Notes
Research use only, not for human use.
Receptor
Other Targets

Chemical Information

N-Deacetyllappaconitine

N-Deacetyllappaconitine has been reported in Aconitum barbatum with data available.

CAS Number11033-64-0
PubChem CID159335
IUPAC Name[(2S,3S,4S,5R,6S,8S,13S,16S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl] 2-aminobenzoate
Molecular FormulaC30H42N2O7
Molecular Weight542.7
XLogP1.7
Topological Polar Surface Area124
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count39
Formal Charge0
Complexity1010
SMILES
CCN1C[C@@]2(CC[C@@H](C34[C@@H]2CC(C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@]5([C@H]6OC)O)OC)O)OC)OC(=O)C7=CC=CC=C7N
InChI
InChI=1S/C30H42N2O7/c1-5-32-15-27(39-26(33)16-8-6-7-9-19(16)31)11-10-23(37-3)29-21(27)13-18(24(29)32)28(34)14-20(36-2)17-12-22(29)30(28,35)25(17)38-4/h6-9,17-18,20-25,34-35H,5,10-15,31H2,1-4H3/t17-,18?,20+,21-,22+,23+,24?,25+,27-,28+,29?,30+/m1/s1
InChIKey
VSUODASNSRJNCP-WGVBKJPXSA-N
Chemical Structure
2D Structure
2D structure of N-Deacetyllappaconitine
CAS: 11033-64-0
CID: 159335
Formula: C30H42N2O7
MW: 542.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight542.7
XLogP31.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass542.29920168
Monoisotopic Mass542.29920168
Topological Polar Surface Area124 Ų
Heavy Atom Count39
Formal Charge0
Complexity1010
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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