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7,8-Didehydronaltrexone

CAT: 0572-TRC-D439443-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D439443-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
123086-68-0
Synonyms
(5α)-17-(Cyclopropylmethyl)-7,8-didehydro-4,5-epoxy-3,14-dihydroxymorphinan-6-one
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
Oc1ccc2C[C@H]3N(CC4CC4)CC[C@@]56[C@@H](Oc1c25)C(=O)C=C[C@@]36O
Molecular Formula
C20 H21 N O4
Molecular Weight
339.38
InChI
InChI=1S/C20H21NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-6,11,15,18,22,24H,1-2,7-10H2/t15-,18+,19+,20-/m1/s1
Additionnal Information
IUPAC name: (4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

7,8-Didehydronaltrexone
CAS Number123086-68-0
PubChem CID11809936
IUPAC Name(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
Molecular FormulaC20H21NO4
Molecular Weight339.4
XLogP1.5
Topological Polar Surface Area70
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count25
Formal Charge0
Complexity660
SMILES
C1CC1CN2CC[C@]34[C@@H]5C(=O)C=C[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)O
InChI
InChI=1S/C20H21NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-6,11,15,18,22,24H,1-2,7-10H2/t15-,18+,19+,20-/m1/s1
InChIKey
IXTUHFUWSPWDEZ-XFWGSAIBSA-N
Chemical Structure
2D Structure
2D structure of 7,8-Didehydronaltrexone
CAS: 123086-68-0
CID: 11809936
Formula: C20H21NO4
MW: 339.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight339.4
XLogP31.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass339.14705815
Monoisotopic Mass339.14705815
Topological Polar Surface Area70 Ų
Heavy Atom Count25
Formal Charge0
Complexity660
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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