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120092-50-4 | 3-Phenanthrenecarboxylic acid, 4b,5,6,7,8,8a,9,10-octahydro-2,4b,8,8-tetramethyl-7,10-dioxo-, (4bS,8aR)-
CAS No: 120092-50-4 Catalog No: AG000QA8 MDL No:
Product Description
Catalog Number:
AG000QA8
Chemical Name:
3-Phenanthrenecarboxylic acid, 4b,5,6,7,8,8a,9,10-octahydro-2,4b,8,8-tetramethyl-7,10-dioxo-, (4bS,8aR)-
CAS Number:
120092-50-4
Molecular Formula:
C19H22O4
Molecular Weight:
314.3756
IUPAC Name:
(4bS,8aR)-2,4b,8,8-tetramethyl-7,10-dioxo-5,6,8a,9-tetrahydrophenanthrene-3-carboxylic acid
InChI:
InChI=1S/C19H22O4/c1-10-7-12-13(8-11(10)17(22)23)19(4)6-5-16(21)18(2,3)15(19)9-14(12)20/h7-8,15H,5-6,9H2,1-4H3,(H,22,23)/t15-,19+/m0/s1
InChI Key:
WRYXIZJRAKUGEP-HNAYVOBHSA-N
SMILES:
O=C1CC[C@]2([C@H](C1(C)C)CC(=O)c1c2cc(C(=O)O)c(c1)C)C
Properties
Complexity:
564
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
314.152g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
314.381g/mol
Monoisotopic Mass:
314.152g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
71.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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