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113999-82-9 | Androst-5-en-17-one, 3,16-bis(acetyloxy)-7-hydroxy-, (3β,7α,16α)- (9CI)
CAS No: 113999-82-9 Catalog No: AG000A8Z MDL No:
Product Description
Catalog Number:
AG000A8Z
Chemical Name:
Androst-5-en-17-one, 3,16-bis(acetyloxy)-7-hydroxy-, (3β,7α,16α)- (9CI)
CAS Number:
113999-82-9
Molecular Formula:
C23H32O6
Molecular Weight:
404.4966
IUPAC Name:
[(3S,7S,8R,9S,10R,13S,14S,16R)-16-acetyloxy-7-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
InChI:
InChI=1S/C23H32O6/c1-12(24)28-15-5-7-22(3)14(9-15)10-18(26)20-16(22)6-8-23(4)17(20)11-19(21(23)27)29-13(2)25/h10,15-20,26H,5-9,11H2,1-4H3/t15-,16-,17-,18+,19+,20+,22-,23-/m0/s1
InChI Key:
NIWHGFHPDRLNLX-HUCPXYKISA-N
SMILES:
CC(=O)O[C@H]1CC[C@]2(C(=C[C@H]([C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@H](C2=O)OC(=O)C)C)O)C1)C
Properties
Complexity:
771
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
404.22g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
404.503g/mol
Monoisotopic Mass:
404.22g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
89.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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