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102488-56-2 | Dispegatrine
CAS No: 102488-56-2 Catalog No: AG009OLN MDL No:
Product Description
Catalog Number:
AG009OLN
Chemical Name:
Dispegatrine
CAS Number:
102488-56-2
IUPAC Name:
(15E)-15-ethylidene-8-[(15E)-15-ethylidene-7-hydroxy-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-8-yl]-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/C40H46N4O4/c1-5-19-15-43(3)29-13-23-35-27(41-39(23)31(43)11-21(19)25(29)17-45)7-9-33(47)37(35)38-34(48)10-8-28-36(38)24-14-30-26(18-46)22-12-32(40(24)42-28)44(30,4)16-20(22)6-2/h5-10,21-22,25-26,29-32,41-42,45-46H,11-18H2,1-4H3/p+2/b19-5-,20-6-
InChI Key:
ZYQNRMXWHKJVLH-FDWQPRGYSA-P
Properties
Complexity:
1290
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
648.368g/mol
Formal Charge:
2
Heavy Atom Count:
48
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
648.848g/mol
Monoisotopic Mass:
648.368g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
10
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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