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Tetrahydrothebaine

CAT: 0926-IBA04961-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-IBA04961-01Size:25 mg
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CAS Number
33049-61-5
Smiles
CN1CCC23C4C1CC5=C2C (=C (C=C5) OC) OC3C (CC4) OC
Molecular Formula
C19H25NO3
Molecular Weight
315.4 g/mol
Controlled
Yes

Chemical Information

Methyldihydrocodeine
CAS Number33049-61-5
PubChem CID5493384
IUPAC Name(4R,4aR,7S,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
Molecular FormulaC19H25NO3
Molecular Weight315.4
XLogP2.7
Topological Polar Surface Area30.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count23
Formal Charge0
Complexity485
SMILES
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](CC4)OC
InChI
InChI=1S/C19H25NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4,6,12-13,15,18H,5,7-10H2,1-3H3/t12-,13+,15-,18-,19-/m0/s1
InChIKey
RVJQWONQPCTLDL-SSTWWWIQSA-N
Chemical Structure
2D Structure
2D structure of Methyldihydrocodeine
CAS: 33049-61-5
CID: 5493384
Formula: C19H25NO3
MW: 315.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight315.4
XLogP32.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass315.18344366
Monoisotopic Mass315.18344366
Topological Polar Surface Area30.9 Ų
Heavy Atom Count23
Formal Charge0
Complexity485
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

Alternative Products

CatalogName
CS-T-61895Tetrahydrothebaine
4385196-epi-Tetrahydrothebaine

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