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113728-54-4 | macrospegatrine
CAS No: 113728-54-4 Catalog No: AG009UEY MDL No:
Product Description
Catalog Number:
AG009UEY
Chemical Name:
macrospegatrine
CAS Number:
113728-54-4
IUPAC Name:
[(16Z)-16-ethylidene-14,24-dimethyl-3-methylidene-4,6-dioxa-11,30,39-triaza-14-azoniaundecacyclo[26.10.1.113,17.02,26.05,25.07,23.010,22.012,21.014,19.029,37.031,36]tetraconta-7(23),8,10(22),12(21),29(37),31,33,35-octaen-18-yl]methanol
InChI:
InChI=1S/C40H45N4O3/c1-5-20-16-44(4)31-15-25-37-28(43-39(25)32(44)14-22(20)26(31)17-45)10-11-33-35(37)18(2)34-24-13-30-38-23(21-8-6-7-9-27(21)42-38)12-29(41-30)36(24)19(3)46-40(34)47-33/h5-11,18,22,24,26,29-32,34,36,40-43,45H,3,12-17H2,1-2,4H3/q+1/b20-5+
InChI Key:
PYPRVISVQWHLLM-DENHBWNVSA-N
Properties
Complexity:
1350
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
629.349g/mol
Formal Charge:
1
Heavy Atom Count:
47
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
629.825g/mol
Monoisotopic Mass:
629.349g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
82.3A^2
Undefined Atom Stereocenter Count:
12
Undefined Bond Stereocenter Count:
0
XLogP3:
5
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