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Beta-Dihydrothevinone

CAT: 0572-TRC-D449843-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D449843-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
16196-83-1
Synonyms
7beta-Acetyl-6,14-endo-ethanotetrahydrothebaine; 1-[(5alpha,7beta)-4,5-Epoxy-18,19-dihydro-3,6-dimethoxy-17-methyl-6,14-ethenomorphinan-7-yl]-ethanone; 1-[(5alpha,7beta)-4,5-Epoxy-18,19-dihydro-3,6-dimethoxy-17-methyl-6,14-ethenomorphinan-7-yl]-ethanone;
Hazard Statement
No Data Available
Smiles
COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)[C@]6(CC[C@@]35C[C@H]6C(=O)C)OC
Molecular Formula
C23H29NO4
Molecular Weight
383.48
Shipping Conditions
Room Temperature
Storage Conditions
+20°C

Chemical Information

b-Dihydrothevinone
CAS Number16196-83-1
PubChem CID1798575
IUPAC Name1-[(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]ethanone
Molecular FormulaC23H29NO4
Molecular Weight383.5
XLogP2.2
Topological Polar Surface Area48
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count28
Formal Charge0
Complexity713
SMILES
CC(=O)[C@@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)OC)O4)C)OC
InChI
InChI=1S/C23H29NO4/c1-13(25)15-12-21-7-8-23(15,27-4)20-22(21)9-10-24(2)17(21)11-14-5-6-16(26-3)19(28-20)18(14)22/h5-6,15,17,20H,7-12H2,1-4H3/t15-,17+,20+,21+,22-,23+/m0/s1
InChIKey
KRWAWNXEYPCCLG-WKUBJUINSA-N
Chemical Structure
2D Structure
2D structure of b-Dihydrothevinone
CAS: 16196-83-1
CID: 1798575
Formula: C23H29NO4
MW: 383.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight383.5
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass383.20965841
Monoisotopic Mass383.20965841
Topological Polar Surface Area48 Ų
Heavy Atom Count28
Formal Charge0
Complexity713
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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