Pyroaconitine

ChemSpider ID: 10211301
Molecular Formula: C₃₂H₄₃NO₉
Average mass: 585.68512 Da
Monoisotopic mass: 585.293762 Da
Systematic name

(1α,3α,6α,14α,16β)-20-Ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-15-oxoaconitan-14-yl benzoate
SMILES and InChIs

SMILES:

CO[C@H]7C(=O)[C@@H]6[C@H]1[C@H](OC)[C@H]3[C@@]2([C@@H](OC)C[C@@H](O)[C@@]3(COC)CN(CC)C12)[C@@H]5C[C@@]7(O)[C@H](OC(=O)c4ccccc4)[C@@H]56 Copied

Std. InChI:

InChI=1S/C32H43NO9/c1-6-33-14-30(15-38-2)18(34)12-19(39-3)32-17-13-31(37)27(42-29(36)16-10-8-7-9-11-16)20(17)21(23(35)28(31)41-5)22(26(32)33)24(40-4)25(30)32/h7-11,17-22,24-28,34,37H,6,12-15H2,1-5H3/t17-,18-,19+,20+,21+,22+,24+,25-,26?,27-,28+,30+,31-,32+/m1/s1 Copied

Std. InChIKey:

RMTJALKWXOBAMX-BMWSJLQCSA-N Copied
Cite this record
CSID:10211301, http://www.chemspider.com/Chemical-Structure.10211301.html (accessed 04:55, Jun 19, 2013) Copied

Names and Identifiers

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.