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1,2-Dihydro Beclomethasone

CAT: 0572-TRC-D448399-5GSize: 5 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-D448399-5GSize:5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
34542-51-3
Hazard Statement
No Data Available
Smiles
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
Molecular Formula
C22 H31 Cl O5
Molecular Weight
410.932
InChI
InChI=1S/C22H31ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h9,12,15-17,24,26,28H,4-8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1
Additionnal Information
IUPAC name: (8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
Shipping Conditions
Room Temperature

Chemical Information

1,2-Dihydro Beclomethasone
CAS Number34542-51-3
PubChem CID68141780
IUPAC Name(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
Molecular FormulaC22H31ClO5
Molecular Weight410.9
XLogP2
Topological Polar Surface Area94.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count28
Formal Charge0
Complexity764
SMILES
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)Cl)C
InChI
InChI=1S/C22H31ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h9,12,15-17,24,26,28H,4-8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1
InChIKey
XAEVBOKECPGQBS-DVTGEIKXSA-N
Chemical Structure
2D Structure
2D structure of 1,2-Dihydro Beclomethasone
CAS: 34542-51-3
CID: 68141780
Formula: C22H31ClO5
MW: 410.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight410.9
XLogP32
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass410.1860018
Monoisotopic Mass410.1860018
Topological Polar Surface Area94.8 Ų
Heavy Atom Count28
Formal Charge0
Complexity764
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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