ChemSpider 2D Image | (5alpha,7alpha)-17-(Cyclopropylmethyl)-7-(2-hydroxy-3,3-dimethyl-2-butanyl)-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-yl beta-D-glucopyranosiduronic acid | C35H49NO10

(5α,7α)-17-(Cyclopropylmethyl)-7-(2-hydroxy-3,3-dimethyl-2-butanyl)-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-yl β-D-glucopyranosiduronic acid

  • Molecular FormulaC35H49NO10
  • Average mass643.764 Da
  • Monoisotopic mass643.335632 Da
  • ChemSpider ID30778609

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(5α,7α)-17-(Cyclopropylmethyl)-7-(2-hydroxy-3,3-dimethyl-2-butanyl)-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-yl β-D-glucopyranosiduronic acid [ACD/IUPAC Name]
(5α,7α)-17-(Cyclopropylmethyl)-7-(2-hydroxy-3,3-dimethyl-2-butanyl)-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-yl-β-D-glucopyranosiduronsäure [German] [ACD/IUPAC Name]
Acide β-D-glucopyranosiduronique de (5α,7α)-17-(cyclopropylméthyl)-7-(2-hydroxy-3,3-diméthyl-2-butanyl)-6-méthoxy-18,19-dihydro-4,5-époxy-6,14-éthénomorphinane-3-yle [French] [ACD/IUPAC Name]
β-D-Glucopyranosiduronic acid, (5α,7α)-17-(cyclopropylmethyl)-4,5-epoxy-18,19-dihydro-7-(1-hydroxy-1,2,2-trimethylpropyl)-6-methoxy-6,14-ethenomorphinan-3-yl [ACD/Index Name]
(2S,3S,4S,5R,6S)-6-{[(1S,2R,6S,14R,15R,16R)-3-(cyclopropylmethyl)-16-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-3-azahexacyclo[13.2.2.1²,⁸.0¹,⁶.0⁶,¹⁴.0⁷,¹²]icosa-7,9,11-trien-11-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Buprenorphine glucuronide

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

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.657
Molar Refractivity: 165.2±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 0.98
ACD/LogD (pH 5.5): -0.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 158 Å2
Polarizability: 65.5±0.5 10-24cm3
Surface Tension: 73.5±5.0 dyne/cm
Molar Volume: 449.1±5.0 cm3

Click to predict properties on the Chemicalize site


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