Cas no 20594-83-6 (Morphinan-3,6,14-triol,17-(cyclobutylmethyl)- 4,5-epoxy-,(5R,6R)-)

Morphinan-3,6,14-triol,17-(cyclobutylmethyl)- 4,5-epoxy-,(5R,6R)- structure
20594-83-6 structure
Product Name:Morphinan-3,6,14-triol,17-(cyclobutylmethyl)- 4,5-epoxy-,(5R,6R)-
CAS No:20594-83-6
MF:C21H27NO4
MW:357.443386316299
MDL:MFCD00864358
CID:282644
PubChem ID:5311304
Update Time:2025-04-19

Morphinan-3,6,14-triol,17-(cyclobutylmethyl)- 4,5-epoxy-,(5R,6R)- Chemical and Physical Properties

Names and Identifiers

    • Morphinan-3,6,14-triol,17-(cyclobutylmethyl)- 4,5-epoxy-,(5R,6R)-
    • (4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
    • Nalbuphine
    • (+)-nalbuphine
    • CHEBI:7454
    • Intapan (TN)
    • Nalbufina
    • Nalbuphine (INN)
    • Nalbuphinum
    • Nubain
    • Prestwick0_000118
    • Prestwick1_000118
    • Intapan
    • L2T84IQI2K
    • Prestwick2_000118
    • BPBio1_000150
    • HMS2089I04
    • SCHEMBL3766
    • NALBUPHINE [MI]
    • NETZHAKZCGBWSS-CEDHKZHLSA-N
    • En 2234A
    • SPBio_002075
    • (5alpha,6alpha)-17-(cyclobutylmethyl)-4,5-epoxymorphinan-3,6,14-triol
    • NALBUPHINE [INN]
    • D08246
    • C07251
    • Nalbufina [DCIT]
    • 17-(Cyclobutylmethyl)-4,5alpha-epoxymorphinan-3,6alpha,14-triol
    • DTXSID8023345
    • DTXCID103345
    • 17-cyclobutylmethyl-4,5alpha-epoxymorphinan-3,6alpha,14-triol
    • Nalbuphine [INN:BAN]
    • 17-(CYCLOBUTYLMETHYL)-4,5.ALPHA.-EPOXYMORPHINAN-3,6.ALPHA.,14-TRIOL
    • BDBM50105085
    • (1S,5R,13R,14S,17S)-4-(cyclobutylmethyl)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18)-triene-10,14,17-triol
    • Nalbuphinum [INN-Latin]
    • Nalbuphin
    • NCGC00179652-04
    • BSPBio_000136
    • Prestwick3_000118
    • (1S,5R,13R,14S,17S)-4-(cyclobutylmethyl)-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-triene-10,14,17-triol
    • BRD-K66404838-003-03-8
    • (-)-17-(cyclobutylmethyl)-4,5alpha-epoxymorphinan-3,6alpha,14-triol
    • NCGC00179652-02
    • Nalbuphinum (INN-Latin)
    • DB00844
    • GTPL1663
    • 20594-83-6
    • BIDD:GT0060
    • Morphinan-3,6,14-triol, 17-(cyclobutylmethyl)-4,5-epoxy-
    • EINECS 243-901-6
    • UNII-L2T84IQI2K
    • NALBUPHINE [VANDF]
    • CAS-20594-83-6
    • NS00008318
    • Morphinan-3,6,14-triol, 17-(cyclobutylmethyl)-4,5-epoxy-, (5alpha,6alpha)-
    • N-Cyclobutylmethyl-4,5alpha-epoxy-3,6alpha,14-morphinantriol
    • CHEMBL895
    • NCGC00162275-02
    • Q277979
    • NALBUPHINE [WHO-DD]
    • EN300-19631168
    • Tox21_112008
    • MDL: MFCD00864358
    • Inchi: 1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/t15-,16+,19-,20-,21+/m0/s1
    • InChI Key: NETZHAKZCGBWSS-CEDHKZHLSA-N
    • SMILES: O1C2=C(C=CC3C[C@@H]4[C@@]5(CC[C@@H]([C@H]1[C@@]5(C=32)CCN4CC1CCC1)O)O)O

Computed Properties

  • Exact Mass: 357.19411
  • Monoisotopic Mass: 357.19400834g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 5
  • Heavy Atom Count: 26
  • Rotatable Bond Count: 2
  • Complexity: 597
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 5
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 0.2
  • Topological Polar Surface Area: 73.2?2

Experimental Properties

  • Melting Point: 230.5°
  • PSA: 73.16
  • LogP: 1.4

Morphinan-3,6,14-triol,17-(cyclobutylmethyl)- 4,5-epoxy-,(5R,6R)- Pricemore >>

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