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13656-78-5 | Pregn-9(11)-ene-3,20-dione, 17-hydroxy-16-methyl-, (5β,16β)- (9CI)
CAS No: 13656-78-5 Catalog No: AG00122O MDL No:
Product Description
Catalog Number:
AG00122O
Chemical Name:
Pregn-9(11)-ene-3,20-dione, 17-hydroxy-16-methyl-, (5β,16β)- (9CI)
CAS Number:
13656-78-5
Molecular Formula:
C22H32O3
Molecular Weight:
344.4877
IUPAC Name:
(5R,8S,10S,13S,14S,16S,17R)-17-acetyl-17-hydroxy-10,13,16-trimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
InChI:
InChI=1S/C22H32O3/c1-13-11-19-17-6-5-15-12-16(24)7-9-20(15,3)18(17)8-10-21(19,4)22(13,25)14(2)23/h8,13,15,17,19,25H,5-7,9-12H2,1-4H3/t13-,15+,17+,19-,20-,21-,22-/m0/s1
InChI Key:
SYVXMCCIFBTGFR-RJZNOWKXSA-N
SMILES:
O=C1CC[C@]2([C@@H](C1)CC[C@@H]1C2=CC[C@]2([C@H]1C[C@@H]([C@]2(O)C(=O)C)C)C)C
EC Number:
237-141-4
Properties
Complexity:
664
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
7
Defined Bond Stereocenter Count:
0
Exact Mass:
344.235g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
344.495g/mol
Monoisotopic Mass:
344.235g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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