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113903-96-1 | 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-7-(1-hydroperoxy-1-methylethyl)-1,4a-dimethyl-, (1R,4aR,4bR,10aR)-
CAS No: 113903-96-1 Catalog No: AG000A1S MDL No:
Product Description
Catalog Number:
AG000A1S
Chemical Name:
1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-7-(1-hydroperoxy-1-methylethyl)-1,4a-dimethyl-, (1R,4aR,4bR,10aR)-
CAS Number:
113903-96-1
Molecular Formula:
C20H30O4
Molecular Weight:
334.4498
IUPAC Name:
methyl (1R,4aR,4bR,10aR)-7-(2-hydroperoxypropan-2-yl)-4a-methyl-2,3,4,4b,5,6,10,10a-octahydro-1H-phenanthrene-1-carboxylate
InChI:
InChI=1S/C20H30O4/c1-19(2,24-22)14-8-10-16-13(12-14)7-9-17-15(18(21)23-4)6-5-11-20(16,17)3/h7,12,15-17,22H,5-6,8-11H2,1-4H3/t15-,16+,17-,20+/m1/s1
InChI Key:
CMIAIUZBKPLIOP-YZLZLFLDSA-N
SMILES:
OOC(C1=CC2=CC[C@@H]3[C@]([C@H]2CC1)(C)CCC[C@@]3(C)C(=O)O)(C)C
UNII:
08Y6DE8I1U
Properties
Complexity:
574
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
334.214g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
334.456g/mol
Monoisotopic Mass:
334.214g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
55.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
Literature
| Title | Journal |
|---|---|
| Methyl esterification of 15-hydroperoxyabietic acid does not affect the patch-test result in colophonium allergic patients. | Contact dermatitis 20070601 |
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