Catalog Number
ACM96562888
Category
Heterocyclic Organic Compound
Synonyms
8-O-Ethylaconine 3-acetate 14-benzoate
IUPAC Name
Aconitane-3,13,14,15-tetrol, 8-ethoxy-20-ethyl-1,6,16-trimethoxy-4-(me...
Molecular Formula
C36H51NO11
InChI
InChI=1S/C36H51NO11/c1-8-37-17-33(18-42-4)22(47-19(3)38)15-23(43-5)35-21-16-34(41)30(48-32(40)20-13-11-10-12-14-20)24(21)36(46-9-2,29(39)31(34)45-7)25(28(35)37)26(44-6)27(33)35/h10-14,21-31,39,41H,8-9,15-18H2,1-7H3/t21-,22-,23,24,25,26,27,28,29+,30,31+,33+,34-,35,36-/m1/s1
InChI Key
DXAQZKJLRXMIFW-HYCPVBSDSA-N
Boiling Point
711.0±60.0 °C (760 mmHg)
Density
1.32±0.1 g/cm³ (20 °C, 760 mmHg)
Covalently-Bonded Unit Count
1
Defined Atom Stereocenter Count
7
Hydrogen Bond Acceptor Count
12
Hydrogen Bond Donor Count
2
Isomeric SMILES
CCN1C[C@@]2([C@@H](CC(C34C2C(C(C31)[C@]5([C@H]([C@@H]([C@]6(C[C@@H]4C5C6OC(=O)C7=CC=CC=C7)O)OC)O)OCC)OC)OC)OC(=O)C)COC
Monoisotopic Mass
673.34621144
Topological Polar Surface Area
142 Ų