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Betamethasone Impurity 16

CAT: 1299-RM-B201316-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-B201316-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
154713-07-2
Synonyms
(8S,9R,10S,11S,13S,14S,17R) -9-fluoro-11-hydroxy-17- (2-hydroxyacetyl) -10,13,16-trimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl pentanoate
Molecular Formula
C27H39FO6
Molecular Weight
478.59
Target Alternative Name
Betamethasone
Product Name Synonym
(8S,9R,10S,11S,13S,14S,17R) -9-fluoro-11-hydroxy-17- (2-hydroxyacetyl) -10,13,16-trimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl pentanoate

Chemical Information

1,2-Dihydro Betamethasone 17-Valerate
CAS Number154713-07-2
PubChem CID131699169
IUPAC Name[(8S,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate
Molecular FormulaC27H39FO6
Molecular Weight478.6
XLogP3.4
Topological Polar Surface Area101
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count34
Formal Charge0
Complexity915
SMILES
CCCCC(=O)O[C@@]1(C(C[C@@H]2[C@@]1(CC(C3([C@H]2CCC4=CC(=O)CC[C@@]43C)F)O)C)C)C(=O)CO
InChI
InChI=1S/C27H39FO6/c1-5-6-7-23(33)34-27(22(32)15-29)16(2)12-20-19-9-8-17-13-18(30)10-11-24(17,3)26(19,28)21(31)14-25(20,27)4/h13,16,19-21,29,31H,5-12,14-15H2,1-4H3/t16?,19-,20-,21?,24-,25-,26?,27-/m0/s1
InChIKey
ZQEYXUARKUPLOZ-GEOKMHBASA-N
Chemical Structure
2D Structure
2D structure of 1,2-Dihydro Betamethasone 17-Valerate
CAS: 154713-07-2
CID: 131699169
Formula: C27H39FO6
MW: 478.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight478.6
XLogP33.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass478.27306712
Monoisotopic Mass478.27306712
Topological Polar Surface Area101 Ų
Heavy Atom Count34
Formal Charge0
Complexity915
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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