Benzoylaconine

Catalog Number	ACM466240
CAS Number	466-24-0
Synonyms	20-Ethyl-1α,6α,16β-trimethoxy-4-(methoxymethyl)aconitane-3α,8,13,14α,15α-pentol 14-benzoate
Molecular Weight	603.7
InChI	InChI=1S/C32H45NO10/c1-6-33-14-29(15-39-2)18(34)12-19(40-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(38,25(35)27(30)42-5)21(24(31)33)22(41-4)23(29)31/h7-11,17-27,34-35,37-38H,6,12-15H2,1-5H3/t17-,18-,19+,20-,21+,22+,23-,24?,25+,26-,27+,29+,30-,31+,32-/m1/s1
InChI Key	DHJXZSFKLJCHLH-KYSNEVMMSA-N
Melting Point	130 °C
Purity	95%+
Complexity	1100
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	14
Exact Mass	603.30434663
Heavy Atom Count	43
Hydrogen Bond Acceptor Count	11
Hydrogen Bond Donor Count	4
Isomeric SMILES	CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC
Monoisotopic Mass	603.30434663
PhysicalState	Powder
Rotatable Bond Count	9
Topological Polar Surface Area	147 Ų

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