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Betamethasone 9-11-Epoxide manufacturers and suppliers on PharmaCompass

PharmaCompass
Betamethasone 9-11-Epoxide
Also known as:
Molecular Formula
C22H28O5
Molecular Weight
372.5  g/mol
InChI Key
GBDXNHBVYAMODG-ARBQUQLTSA-N

1 2D Structure

Betamethasone 9-11-Epoxide

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2S,10S,11S,13S,14R,15S)-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
2.1.2 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
2.1.3 InChI Key
GBDXNHBVYAMODG-ARBQUQLTSA-N
2.1.4 Canonical SMILES
CC1CC2C3CCC4=CC(=O)C=CC4(C35C(O5)CC2(C1(C(=O)CO)O)C)C
2.1.5 Isomeric SMILES
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C35C(O5)C[C@@]2([C@]1(C(=O)CO)O)C)C
2.2 Create Date
2010-03-29
3 Chemical and Physical Properties
Molecular Weight 372.5 g/mol
Molecular Formula C22H28O5
XLogP32
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass372.19367399 g/mol
Monoisotopic Mass372.19367399 g/mol
Topological Polar Surface Area87.1 Ų
Heavy Atom Count27
Formal Charge0
Complexity814
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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