CAS Registry Number®
302-27-2
CAS Name
Aconitine
Molecular Formula
C34H47NO11
Molecular Mass
645.74
Compound Properties
-
Melting Point (1)
204 °C
Source(s)
- (1) PhysProp data were obtained from Syracuse Research Corporation of Syracuse, New York (US)
Other Names and Identifiers
InChI
InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20-,21+,22-,23?,24+,25-,26?,27+,28?,29+,31+,32-,33?,34-/m1/s1
InChIKey
InChIKey=XFSBVAOIAHNAPC-WVHIKZTMSA-N
SMILES
O(C)[C@@H]1C23[C@]4([C@](COC)(CN(CC)C2C([C@@H]4OC)[C@]5(OC(C)=O)[C@@H]6[C@]3(C[C@@](O)([C@]6(OC(=O)C7=CC=CC=C7)[H])[C@@H](OC)[C@@H]5O)[H])[C@H](O)C1)[H]
Canonical SMILES
O=C(OC1C2C3CC1(O)C(OC)C(O)C2(OC(=O)C)C4C(OC)C5C6(COC)CN(CC)C4C35C(OC)CC6O)C=7C=CC=CC7
Other Names for this Substance
- Aconitane-3,8,13,14,15-pentol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-benzoate, (1α,3α,6α,14α,15α,16β)-
- Aconitine
- 2H-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine-4,8,9,11,11a(1H,7H)-pentol, 1-ethyldecahydro-6,10,13-trimethoxy-3-(methoxymethyl)-, 11a-acetate 8-benzoate
- 2H-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine, aconitane-3,8,13,14,15-pentol deriv.
Deleted or Replaced CAS Registry Numbers
1353-70-4, 47861-26-7, 496916-34-8
