Catalog Number
ACM126266384
Product Name
Benzoylmesaconine hydrochloride
Category
Heterocyclic Organic Compound
Synonyms
(1a,3a,6a,14a,15a,16b)-1,6,8,16-Tetramethoxy-4-(methoxymethyl)-20-methylaconitane-3,13,14,15-tetrol 14-benzoate hydrochloride
Molecular Formula
C32H45NO10.HCl
InChI
InChI=1S/C31H43NO10.ClH.H₂O/c1-32-14-27(15-38-2)18(33)11-19(39-3)30-17-12-28(35)20(40-4)13-29(36,21(24(30)32)22(41-5)23(27)30)31(17,37)26(28)42-25(34)16-9-7-6-8-10-16;/h6-10,17-24,26,33,35-37H,11-15H2,1-5H3;1H;1H2/t17-,18+,19-,20-,21-,22-,23+,24,26-,27-,28-,29-,30-,31+;/m0/s1
InChI Key
XRTSTRVVIFSUJU-AXODCOLYSA-N
Covalently-Bonded Unit Count
3
Defined Atom Stereocenter Count
13
Hydrogen Bond Acceptor Count
12
Hydrogen Bond Donor Count
6
Isomeric SMILES
CN1C[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@]5([C@H]6OC(=O)C7=CC=CC=C7)O)O)OC)O)OC)OC)O)COC.O.Cl
Monoisotopic Mass
643.275939
Topological Polar Surface Area
148 Ų
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