ChemSpider 2D Image | (5beta,6beta,9alpha,13alpha)-17-[(2,2-~2~H_2_)Cyclopropyl(~2~H_2_)methyl]-7-[(2R)-2-hydroxy-3,3-dimethyl-2-butanyl]-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol | C29H37D4NO4

(5β,6β,9α,13α)-17-[(2,2-2H2)Cyclopropyl(2H2)methyl]-7-[(2R)-2-hydroxy-3,3-dimethyl-2-butanyl]-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol

  • Molecular FormulaC29H37D4NO4
  • Average mass471.665 Da
  • Monoisotopic mass471.328674 Da
  • ChemSpider ID27472396

  • defined stereocentres - 6 of 7 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(5β,6β,9α,13α)-17-[(2,2-2H2)Cyclopropyl(2H2)methyl]-7-[(2R)-2-hydroxy-3,3-dimethyl-2-butanyl]-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol [German] [ACD/IUPAC Name]
(5β,6β,9α,13α)-17-[(2,2-2H2)Cyclopropyl(2H2)methyl]-7-[(2R)-2-hydroxy-3,3-dimethyl-2-butanyl]-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol [ACD/IUPAC Name]
(5β,6β,9α,13α)-17-[(2,2-2H2)Cyclopropyl(2H2)méthyl]-7-[(2R)-2-hydroxy-3,3-diméthyl-2-butanyl]-6-méthoxy-18,19-dihydro-4,5-époxy-6,14-éthénomorphinane-3-ol [French] [ACD/IUPAC Name]
6,14-Ethenomorphinan-3-ol, 17-(cyclopropyl-2,2-d2-methyl-d2)-4,5-epoxy-18,19-dihydro-7-[(1R)-1-hydroxy-1,2,2-trimethylpropyl]-6-methoxy-, (5β,6β,9α,13α)- [ACD/Index Name]
136781-89-0 [RN]
Buprenorphine-d4

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.632
Molar Refractivity: 131.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.43
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 3.30
ACD/KOC (pH 5.5): 14.59
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 152.71
ACD/KOC (pH 7.4): 674.47
Polar Surface Area: 62 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 58.2±5.0 dyne/cm
Molar Volume: 368.3±5.0 cm3

Click to predict properties on the Chemicalize site


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