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127861-40-9 | Benz[j]aceanthrylen-2(1H)-one, 9,10-dihydro-9,10-dihydroxy-3-methyl-, (9R-trans)- (9CI)
CAS No: 127861-40-9 Catalog No: AG000XHV MDL No:
Product Description
Catalog Number:
AG000XHV
Chemical Name:
Benz[j]aceanthrylen-2(1H)-one, 9,10-dihydro-9,10-dihydroxy-3-methyl-, (9R-trans)- (9CI)
CAS Number:
127861-40-9
Molecular Formula:
C21H16O3
Molecular Weight:
316.3499
IUPAC Name:
9,10-dihydroxy-3-methyl-9,10-dihydro-1H-benzo[j]aceanthrylen-2-one
InChI:
InChI=1S/C21H16O3/c1-10-2-3-11-8-15-12-6-7-17(22)21(24)14(12)5-4-13(15)16-9-18(23)19(10)20(11)16/h2-8,17,21-22,24H,9H2,1H3
InChI Key:
UALOIRUKSTWXFU-UHFFFAOYSA-N
SMILES:
O[C@H]1[C@H](O)C=Cc2c1ccc1c2cc2c3c1CC(=O)c3c(cc2)C
Properties
Complexity:
569
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
316.11g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
316.356g/mol
Monoisotopic Mass:
316.11g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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