(5a,14b,18R)-17-[(2,2-2H2)cyclopropyl(2H2)methyl]-18-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol

Base Information

• Chemical Name: (5a,14b,18R)-17-[(2,2-2H2)cyclopropyl(2H2)methyl]-18-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol
• CAS No.: 136781-89-0
• Molecular Formula: C29H37 D4 N O4
• Molecular Weight: 471.66
• European Community (EC) Number: 802-948-8
• DSSTox Substance ID: DTXSID601016173
• Mol file: 136781-89-0.mol

Synonyms:136781-89-0;(5a,14b,18R)-17-[(2,2-2H2)cyclopropyl(2H2)methyl]-18-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol;(1S,2S,6R,14R,16R)-5-[dideuterio-(2,2-dideuteriocyclopropyl)methyl]-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol;DTXSID601016173

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Chemical Property of (5a,14b,18R)-17-[(2,2-2H2)cyclopropyl(2H2)methyl]-18-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol

Chemical Property:

• Flash Point: 9℃
• PSA: 62.16000
• LogP: 4.35170
• Storage Temp.: 2-8°C
• XLogP3: 5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 471.32866577
• Heavy Atom Count: 34
• Complexity: 869

Purity/Quality:

Safty Information:

• Pictogram(s): F,T
• Hazard Codes: F,T
• Statements: 11-23/24/25-39/23/24/25
• Safety Statements: 7-16-36/37-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O
• Isomeric SMILES: [2H]C1(CC1C([2H])([2H])N2CC[C@]34[C@@H]5C6(CC[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)C[C@@H]6[C@@](C)(C(C)(C)C)O)OC)[2H]