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40709-69-1 | (-)-Bicucullinemethiodide
CAS No: 40709-69-1 Catalog No: AG00C0KR MDL No:
Product Description
Catalog Number:
AG00C0KR
Chemical Name:
(-)-Bicucullinemethiodide
CAS Number:
40709-69-1
Molecular Formula:
C21H20INO6
Molecular Weight:
509.2911
IUPAC Name:
(6R)-6-[(5S)-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-6H-furo[3,4-g][1,3]benzodioxol-8-one;iodide
InChI:
InChI=1S/C21H20NO6.HI/c1-22(2)6-5-11-7-15-16(26-9-25-15)8-13(11)18(22)19-12-3-4-14-20(27-10-24-14)17(12)21(23)28-19;/h3-4,7-8,18-19H,5-6,9-10H2,1-2H3;1H/q+1;/p-1/t18-,19+;/m0./s1
InChI Key:
HKJKCPKPSSVUHY-GRTNUQQKSA-M
SMILES:
O=C1OC(c2c1c1OCOc1cc2)[C@@H]1c2cc3OCOc3cc2CC[N+]1(C)C.[I-]
Properties
Complexity:
655
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
509.034g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
509.296g/mol
Monoisotopic Mass:
509.034g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
63.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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