3-Acetylyunaconitine

CAS	80787-51-5
Synonyms	Aconitane-3,8,13,14-tetrol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 3,8-diacetate 14-(4-methoxybenzoate), (1α,3α,6α,14α,16β)-
IUPAC Name	[(1S,2R,3R,4R,5S,6S,8R,10R,13R,14R,16S,17S)-8,14-diacetyloxy-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 Weight	701.81
Molecular Formula	C37H51NO12
Canonical SMILES	CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2C(C([C@H]31)[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)OC(=O)C)COC
InChI	InChI=1S/C37H51NO12/c1-9-38-17-34(18-43-4)24(48-19(2)39)14-25(45-6)37-23-15-35(42)26(46-7)16-36(50-20(3)40,28(31(37)38)29(47-8)30(34)37)27(23)32(35)49-33(41)21-10-12-22(44-5)13-11-21/h10-13,23-32,42H,9,14-18H2,1-8H3/t23-,24-,25+,26+,27-,28?,29?,30-,31-,32-,34+,35+,36-,37+/m1/s1
InChI Key	QXHJUYOYZPRGCF-AEGHEJSHSA-N
Boiling Point	723.0±60.0 °C
Purity	98%
Density	1.32±0.1 g/ml
Appearance	Solid