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981-34-0 | (9β,11β,16β)-9,11-Epoxy-17,21-dihydroxy-16-methylpregna-1,4-diene-3,20-dione
CAS No: 981-34-0 Catalog No: AG0038IL MDL No:MFCD09038712
Product Description
Catalog Number:
AG0038IL
Chemical Name:
(9β,11β,16β)-9,11-Epoxy-17,21-dihydroxy-16-methylpregna-1,4-diene-3,20-dione
CAS Number:
981-34-0
Molecular Formula:
C22H28O5
Molecular Weight:
372.4547
MDL Number:
MFCD09038712
IUPAC Name:
(1S,2S,10S,11S,13S,14R,15S,17S)-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
InChI:
InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)22(15)18(27-22)10-20(16,3)21(12,26)17(25)11-23/h6-7,9,12,15-16,18,23,26H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,18-,19-,20-,21-,22+/m0/s1
InChI Key:
GBDXNHBVYAMODG-DEGNENOVSA-N
SMILES:
OCC(=O)[C@@]1(O)[C@@H](C)C[C@@H]2[C@]1(C)C[C@@H]1O[C@@]31[C@H]2CCC1=CC(=O)C=C[C@]31C
EC Number:
213-563-4
UNII:
M9AY9BSI41
Properties
Complexity:
814
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
372.194g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
372.461g/mol
Monoisotopic Mass:
372.194g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
87.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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