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6-Oxo Boldione

CAT: 0572-TRC-O869900-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-O869900-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
72648-46-5
Synonyms
Androsta-1,4-diene-3,6,17-trione (9CI); FCE 24204; 6-Oxo Boldione; Androsta-1,4-diene-3,6,17-trione
Hazard Statement
Causes serious eye irritation; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
C[C@]12CC[C@H]3[C@@H](CC(=O)C4=CC(=O)C=C[C@]34C)[C@@H]1CCC2=O
Molecular Formula
C19 H22 O3
Molecular Weight
298.38
InChI
InChI=1S/C19H22O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h5,7,9,12-14H,3-4,6,8,10H2,1-2H3/t12-,13-,14-,18+,19-/m0/s1
Additionnal Information
IUPAC name: (8R,9S,10R,13S,14S)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,6,17-trione
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Androsta-1,4-diene-3,6,17-trione
CAS Number72648-46-5
PubChem CID135516
IUPAC Name(8R,9S,10R,13S,14S)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,6,17-trione
Molecular FormulaC19H22O3
Molecular Weight298.4
XLogP2.3
Topological Polar Surface Area51.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count22
Formal Charge0
Complexity656
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC(=O)C4=CC(=O)C=C[C@]34C
InChI
InChI=1S/C19H22O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h5,7,9,12-14H,3-4,6,8,10H2,1-2H3/t12-,13-,14-,18+,19-/m0/s1
InChIKey
BXPQXTJWPDQYMP-IEVKOWOJSA-N
Chemical Structure
2D Structure
2D structure of Androsta-1,4-diene-3,6,17-trione
CAS: 72648-46-5
CID: 135516
Formula: C19H22O3
MW: 298.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight298.4
XLogP32.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass298.15689456
Monoisotopic Mass298.15689456
Topological Polar Surface Area51.2 Ų
Heavy Atom Count22
Formal Charge0
Complexity656
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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