Indaconitine

[(1S,2R,3R,4R,5S,6S,8R,9R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

Also Known As: Indaconitine|Indaconitone|15-Deoxyaconitine|Acetylbenzoylpseudaconine|Acetylbenzoylpseudoaconine|8-ACETYL LUDACONITINE|NP0087|INDACONITINE (REFERENCE GRADE)|5-21-06-00308 (Beilstein Handbook Reference)|[(1S,2R,3R,4R,5S,6S,8R,9R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate|(3alpha,6alpha,14alpha,16beta)-8-(acetyloxy)-20-ethyl-3,13-dihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)aconitan-14-yl benzoate|[(1S,2R,3R,4R,5S,6S,8R,9R,13R,14R,16S,17S,18R)-8-acetoxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate|Aconitane-3,8,13,14-tetrol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-benzoate, (1.alpha.,3.alpha.,6.alpha.,14.alpha.,16.beta.)-|Aconitane-3,8,13,14-tetrol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-benzoate, (1|A,3|A,6|A,14|A,16|A)-

Molecular Formula	C34H47NO10
Molecular Weight	629.32 g/mol
LogP	1.3
Topological Polar Surface Area	133.0 Ų
Hydrogen Bond Donors	2
Hydrogen Bond Acceptors	11
Rotatable Bonds	11
Exact Mass	629.32
Monoisotopic Mass	629.32
Heavy Atoms	45
Complexity	1180.0

Chemical Identifiers

CAS Number	4491-19-4
SMILES	CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@]5(C[C@@H]([C@]6(C[C@@H]4[C@@H]5[C@H]6OC(=O)C7=CC=CC=C7)O)OC)OC(=O)C)OC)OC)O)COC
InChIKey	PHDZNMWTZQPAEW-ZIVNFORMSA-N