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81851-67-4 | 5-Methylchrysene-7,8-diol-9,10-epoxide
CAS No: 81851-67-4 Catalog No: AG005096 MDL No:
Product Description
Catalog Number:
AG005096
Chemical Name:
5-Methylchrysene-7,8-diol-9,10-epoxide
CAS Number:
81851-67-4
Molecular Formula:
C19H16O3
Molecular Weight:
292.3285
IUPAC Name:
(3S,5R,6R,7S)-10-methyl-4-oxapentacyclo[9.8.0.02,8.03,5.012,17]nonadeca-1(11),2(8),9,12,14,16,18-heptaene-6,7-diol
InChI:
InChI=1S/C19H16O3/c1-9-8-13-15(18-19(22-18)17(21)16(13)20)12-7-6-10-4-2-3-5-11(10)14(9)12/h2-8,16-21H,1H3/t16-,17+,18-,19+/m0/s1
InChI Key:
LMQWCOZFQUNBGM-ZSYWTGECSA-N
SMILES:
OC1C2OC2c2c(C1O)cc(c1c2ccc2c1cccc2)C
Properties
Complexity:
452
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
292.11g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
292.334g/mol
Monoisotopic Mass:
292.11g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
53A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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