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10072-97-6 | Pregn-4-ene-3,20-dione, 9,11-epoxy-17,21-dihydroxy-, (9β,11β)- (9CI)
CAS No: 10072-97-6 Catalog No: AG0002PS MDL No:
Product Description
Catalog Number:
AG0002PS
Chemical Name:
Pregn-4-ene-3,20-dione, 9,11-epoxy-17,21-dihydroxy-, (9β,11β)- (9CI)
CAS Number:
10072-97-6
Molecular Formula:
C21H28O5
Molecular Weight:
360.4440
IUPAC Name:
(1S,2S,10S,11S,14R,15S,17S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one
InChI:
InChI=1S/C21H28O5/c1-18-7-5-13(23)9-12(18)3-4-15-14-6-8-20(25,16(24)11-22)19(14,2)10-17-21(15,18)26-17/h9,14-15,17,22,25H,3-8,10-11H2,1-2H3/t14-,15-,17-,18-,19-,20-,21+/m0/s1
InChI Key:
FJCQSIDXADHVFH-FEUSSREZSA-N
SMILES:
OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@@H]1O[C@@]31[C@H]2CCC1=CC(=O)CC[C@]31C
EC Number:
233-204-5
Properties
Complexity:
743
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
7
Defined Bond Stereocenter Count:
0
Exact Mass:
360.194g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
360.45g/mol
Monoisotopic Mass:
360.194g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
87.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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