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Nabilone-d6

CAT: 0926-SYB85847-02Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-SYB85847-02Size:1 mg
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CAS Number
1217858-47-3
Smiles
CCCCCCC (C) (C) C1=CC (=C2C3CC (=O) CCC3C (OC2=C1) (C) C) O
Molecular Formula
C24H36O3
Molecular Weight
378.6 g/mol
Controlled
Yes

Chemical Information

Nabilone-d6
CAS Number1217858-47-3
PubChem CID46782413
IUPAC Name(6aR,10aR)-1-hydroxy-3-(2-methyloctan-2-yl)-6,6-bis(trideuteriomethyl)-7,8,10,10a-tetrahydro-6aH-benzo[c]chromen-9-one
Molecular FormulaC24H36O3
Molecular Weight378.6
XLogP6.4
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Heavy Atom Count27
Formal Charge0
Complexity524
SMILES
[2H]C([2H])([2H])C1([C@@H]2CCC(=O)C[C@H]2C3=C(C=C(C=C3O1)C(C)(C)CCCCCC)O)C([2H])([2H])[2H]
InChI
InChI=1S/C24H36O3/c1-6-7-8-9-12-23(2,3)16-13-20(26)22-18-15-17(25)10-11-19(18)24(4,5)27-21(22)14-16/h13-14,18-19,26H,6-12,15H2,1-5H3/t18-,19-/m1/s1/i4D3,5D3
InChIKey
GECBBEABIDMGGL-RWZUIIDJSA-N
Chemical Structure
2D Structure
2D structure of Nabilone-d6
CAS: 1217858-47-3
CID: 46782413
Formula: C24H36O3
MW: 378.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight378.6
XLogP36.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count6
Exact Mass378.30410548
Monoisotopic Mass378.30410548
Topological Polar Surface Area46.5 Ų
Heavy Atom Count27
Formal Charge0
Complexity524
Isotope Atom Count6
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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