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131802-67-0

131802-67-0 | Androsta-1,4,6-triene-3,17-dione, 7-(2-phenylethyl)- (9CI)

CAS No: 131802-67-0 Catalog No: AG000ZRJ MDL No:

Product Description

Catalog Number:
AG000ZRJ
Chemical Name:
Androsta-1,4,6-triene-3,17-dione, 7-(2-phenylethyl)- (9CI)
CAS Number:
131802-67-0
Molecular Formula:
C27H30O2
Molecular Weight:
386.5259
IUPAC Name:
(8R,9S,10R,13S,14S)-10,13-dimethyl-7-(2-phenylethyl)-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione
InChI:
InChI=1S/C27H30O2/c1-26-14-12-21(28)17-20(26)16-19(9-8-18-6-4-3-5-7-18)25-22-10-11-24(29)27(22,2)15-13-23(25)26/h3-7,12,14,16-17,22-23,25H,8-11,13,15H2,1-2H3/t22-,23-,25-,26-,27-/m0/s1
InChI Key:
KAZZIVRRZAPNCV-CVSNDOPFSA-N
SMILES:
O=C1C=C[C@]2(C(=C1)C=C([C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)CCc1ccccc1)C

Properties

Complexity:
808  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
5  
Defined Bond Stereocenter Count:
0
Exact Mass:
386.225g/mol
Formal Charge:
0
Heavy Atom Count:
29  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
386.535g/mol
Monoisotopic Mass:
386.225g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
34.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8  

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