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13731-42-5 | Androst-1-en-3-one, 17-(acetyloxy)-4,5-epoxy-, (4β,5β,17β)- (9CI)
CAS No: 13731-42-5 Catalog No: AG00133L MDL No:
Product Description
Catalog Number:
AG00133L
Chemical Name:
Androst-1-en-3-one, 17-(acetyloxy)-4,5-epoxy-, (4β,5β,17β)- (9CI)
CAS Number:
13731-42-5
Molecular Formula:
C21H28O4
Molecular Weight:
344.4446
IUPAC Name:
[(1S,2R,6R,8R,11S,12S,15S,16S)-2,16-dimethyl-5-oxo-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-3-en-15-yl] acetate
InChI:
InChI=1S/C21H28O4/c1-12(22)24-17-5-4-14-13-6-11-21-18(25-21)16(23)8-10-20(21,3)15(13)7-9-19(14,17)2/h8,10,13-15,17-18H,4-7,9,11H2,1-3H3/t13-,14-,15-,17-,18-,19-,20+,21-/m0/s1
InChI Key:
SVPBVOLIHLWVTQ-JCGLPCRQSA-N
SMILES:
CC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@]23[C@]1(C)C=CC(=O)[C@@H]3O2
Properties
Complexity:
683
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
344.199g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
344.451g/mol
Monoisotopic Mass:
344.199g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
55.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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