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165281-41-4 | Androst-5-en-17-one, 3,7,9-trihydroxy-, (3β,7α)- (9CI)
CAS No: 165281-41-4 Catalog No: AG001W1D MDL No:
Product Description
Catalog Number:
AG001W1D
Chemical Name:
Androst-5-en-17-one, 3,7,9-trihydroxy-, (3β,7α)- (9CI)
CAS Number:
165281-41-4
Molecular Formula:
C19H28O4
Molecular Weight:
320.4232
IUPAC Name:
(3S,7R,8R,9R,10S,13S,14S)-3,7,9-trihydroxy-10,13-dimethyl-2,3,4,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
InChI:
InChI=1S/C19H28O4/c1-17-7-8-19(23)16(13(17)3-4-15(17)22)14(21)10-11-9-12(20)5-6-18(11,19)2/h10,12-14,16,20-21,23H,3-9H2,1-2H3/t12-,13-,14+,16+,17-,18-,19+/m0/s1
InChI Key:
IEXDBCPTYDVIKY-DIQPHHTCSA-N
SMILES:
O[C@H]1CC[C@]2(C(=C[C@H]([C@@H]3[C@]2(O)CC[C@]2([C@H]3CCC2=O)C)O)C1)C
Properties
Complexity:
584
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
7
Defined Bond Stereocenter Count:
0
Exact Mass:
320.199g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
320.429g/mol
Monoisotopic Mass:
320.199g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
77.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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