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24916-90-3 | Pregna-1,4-diene-3,20-dione, 9,11-epoxy-17,21-dihydroxy-16-methyl-, (9β,11β,16α)-
CAS No: 24916-90-3 Catalog No: AG002PUT MDL No:MFCD07782140
Product Description
Catalog Number:
AG002PUT
Chemical Name:
Pregna-1,4-diene-3,20-dione, 9,11-epoxy-17,21-dihydroxy-16-methyl-, (9β,11β,16α)-
CAS Number:
24916-90-3
Molecular Formula:
C22H28O5
Molecular Weight:
372.4547
MDL Number:
MFCD07782140
IUPAC Name:
(1S,2S,10S,11S,13R,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-/m1/s1
InChI Key:
GBDXNHBVYAMODG-QDBZYVRYSA-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:
246-529-2
UNII:
45O198JS6W
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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