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Betamethasone Impurity 31

CAT: 1596-AR-B01530-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-B01530-01Size:10 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1240591-58-5
Synonyms
2- ((8R,9S,10R,13S,14S,16S,17R) -17-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl) -2-oxoethyl propionate
Molecular Formula
C25H34O5
Molecular Weight
414.54
API Name
Betamethasone

Chemical Information

[2-[(8R,9S,10R,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CAS Number1240591-58-5
PubChem CID169442005
IUPAC Name[2-[(8R,9S,10R,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
Molecular FormulaC25H34O5
Molecular Weight414.5
XLogP3.9
Topological Polar Surface Area80.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity840
SMILES
CCC(=O)OCC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C)C)O
InChI
InChI=1S/C25H34O5/c1-5-22(28)30-14-21(27)25(29)15(2)12-20-18-7-6-16-13-17(26)8-10-23(16,3)19(18)9-11-24(20,25)4/h8,10,13,15,18-20,29H,5-7,9,11-12,14H2,1-4H3/t15-,18+,19-,20-,23-,24-,25-/m0/s1
InChIKey
OEUDZQUSPHZPPO-LIILDAOESA-N
Chemical Structure
2D Structure
2D structure of [2-[(8R,9S,10R,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate
CAS: 1240591-58-5
CID: 169442005
Formula: C25H34O5
MW: 414.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight414.5
XLogP33.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass414.24062418
Monoisotopic Mass414.24062418
Topological Polar Surface Area80.7 Ų
Heavy Atom Count30
Formal Charge0
Complexity840
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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