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1171-90-0 | Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)- (9CI)
CAS No: 1171-90-0 Catalog No: AG000DQ4 MDL No:
Product Description
Catalog Number:
AG000DQ4
Chemical Name:
Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)- (9CI)
CAS Number:
1171-90-0
Molecular Formula:
C23H30O4
Molecular Weight:
370.4819
IUPAC Name:
[2-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
InChI:
InChI=1S/C23H30O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h8,10,12,17-20H,4-7,9,11,13H2,1-3H3/t17-,18-,19-,20+,22-,23-/m0/s1
InChI Key:
NJCJHGJZWVIYPY-ACXQXYJUSA-N
SMILES:
CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C
NSC Number:
18217
Properties
Complexity:
748
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
370.214g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
370.489g/mol
Monoisotopic Mass:
370.214g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
60.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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