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Halcinonide Impurity 19

CAT: 1299-RM-H120319-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-H120319-04Size:50 mg
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CAS Number
3093-36-5
Synonyms
(6aS,6bR,7S,8aS,8bS,11aR,12aS,12bS) -8b-acetyl-6b-fluoro-7-hydroxy-6a,8a,10,10-tetramethyl-1,2,5,6,6a,6b,7,8,8a,8b,11a,12,12a,12b-tetradecahydro-4H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-4-one
Molecular Formula
C24H33FO5
Molecular Weight
420.52
Target Alternative Name
Halcinonide

Chemical Information

Halcinonide Impurity N1
CAS Number3093-36-5
PubChem CID176489245
IUPAC Name(4R,8S,9S,11S,12R,13S)-8-acetyl-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
Molecular FormulaC24H33FO5
Molecular Weight420.5
XLogP3
Topological Polar Surface Area72.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Heavy Atom Count30
Formal Charge0
Complexity866
SMILES
CC(=O)[C@@]12[C@@H](CC3[C@@]1(C[C@@H]([C@]4(C3CCC5=CC(=O)CC[C@@]54C)F)O)C)OC(O2)(C)C
InChI
InChI=1S/C24H33FO5/c1-13(26)24-19(29-20(2,3)30-24)11-17-16-7-6-14-10-15(27)8-9-21(14,4)23(16,25)18(28)12-22(17,24)5/h10,16-19,28H,6-9,11-12H2,1-5H3/t16?,17?,18-,19+,21-,22-,23-,24+/m0/s1
InChIKey
XSTGVVQIRLXDLQ-NBZNFXJDSA-N
Chemical Structure
2D Structure
2D structure of Halcinonide Impurity N1
CAS: 3093-36-5
CID: 176489245
Formula: C24H33FO5
MW: 420.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight420.5
XLogP33
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Exact Mass420.23120231
Monoisotopic Mass420.23120231
Topological Polar Surface Area72.8 Ų
Heavy Atom Count30
Formal Charge0
Complexity866
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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