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47326-53-4 | spegatrine
CAS No: 47326-53-4 Catalog No: AG00DK26 MDL No:
Product Description
Catalog Number:
AG00DK26
Chemical Name:
spegatrine
CAS Number:
47326-53-4
IUPAC Name:
(1S,13R,14S,15E)-15-ethylidene-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol
InChI:
InChI=1S/C20H24N2O2/c1-3-11-9-22(2)18-8-15-14-6-12(24)4-5-17(14)21-20(15)19(22)7-13(11)16(18)10-23/h3-6,13,16,18-19,21,23H,7-10H2,1-2H3/p+1/b11-3-/t13-,16-,18?,19+,22?/m1/s1
InChI Key:
DOTYYDUNWITJSJ-SYMHJQAPSA-O
Properties
Complexity:
564
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
1
Exact Mass:
325.192g/mol
Formal Charge:
1
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
325.432g/mol
Monoisotopic Mass:
325.192g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
56.2A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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