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1249-67-8 | Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-17-hydroxy-
CAS No: 1249-67-8 Catalog No: AG000MVB MDL No:
Product Description
Catalog Number:
AG000MVB
Chemical Name:
Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-17-hydroxy-
CAS Number:
1249-67-8
Molecular Formula:
C23H30O5
Molecular Weight:
386.4813
IUPAC Name:
[2-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
InChI:
InChI=1S/C23H30O5/c1-14(24)28-13-20(26)23(27)11-8-19-17-5-4-15-12-16(25)6-9-21(15,2)18(17)7-10-22(19,23)3/h6,9,12,17-19,27H,4-5,7-8,10-11,13H2,1-3H3/t17-,18+,19+,21+,22+,23+/m1/s1
InChI Key:
WVRZJAMAOJQSRN-JZTHCNPZSA-N
SMILES:
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C
UNII:
1N587LS3RF
NSC Number:
18314
Properties
Complexity:
795
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
386.209g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
386.488g/mol
Monoisotopic Mass:
386.209g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
80.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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