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114451-04-6 | Benz[e]acephenanthrylene-5,9,10-triol, 9,10-dihydro-, trans- (9CI)
CAS No: 114451-04-6 Catalog No: AG000EED MDL No:
Product Description
Catalog Number:
AG000EED
Chemical Name:
Benz[e]acephenanthrylene-5,9,10-triol, 9,10-dihydro-, trans- (9CI)
CAS Number:
114451-04-6
Molecular Formula:
C20H14O3
Molecular Weight:
302.3234
IUPAC Name:
pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8,10,12(20),13(18),14-nonaene-5,16,17-triol
InChI:
InChI=1S/C20H14O3/c21-10-4-5-12-15(8-10)14-3-1-2-13-11-6-7-18(22)20(23)17(11)9-16(12)19(13)14/h1-9,18,20-23H
InChI Key:
LQMXLQJCDLMTBZ-UHFFFAOYSA-N
SMILES:
O[C@@H]1C=Cc2c([C@H]1O)cc1c3c2cccc3c2c1ccc(c2)O
Properties
Complexity:
503
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
302.094g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
302.329g/mol
Monoisotopic Mass:
302.094g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
60.7A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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