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115963-65-0 | Androst-5-en-17-one, 3,7,16-tris(acetyloxy)-, (3β,7α,16α)- (9CI)
CAS No: 115963-65-0 Catalog No: AG000H8R MDL No:
Product Description
Catalog Number:
AG000H8R
Chemical Name:
Androst-5-en-17-one, 3,7,16-tris(acetyloxy)-, (3β,7α,16α)- (9CI)
CAS Number:
115963-65-0
Molecular Formula:
C25H34O7
Molecular Weight:
446.5333
IUPAC Name:
[(3S,7S,8R,9S,10R,13S,14S,16R)-7,16-diacetyloxy-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/C25H34O7/c1-13(26)30-17-6-8-24(4)16(10-17)11-20(31-14(2)27)22-18(24)7-9-25(5)19(22)12-21(23(25)29)32-15(3)28/h11,17-22H,6-10,12H2,1-5H3/t17-,18-,19-,20+,21+,22+,24-,25-/m0/s1
InChI Key:
IHUYXTHQPCQQQX-OXPCUUNQSA-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)OC(=O)C)C1)C
Properties
Complexity:
876
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
446.23g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
446.54g/mol
Monoisotopic Mass:
446.23g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
96A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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