(5α,6Beta,14Beta,18R)-17-(Cyclopropylmethyl)-18-[(2S)-2-Hydroxy-3,3-Dimethyl-2-Butanyl]-6-Methoxy-18,19-Dihydro-4,5-Epoxy-6,14-Ethenomorphinan-2-Yl Beta-D-Glucopyranosiduronic Acid

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Properties Simple | Detailed

Formula C35H49NO10
IUPAC Name (5alpha,6beta,14beta,18r)-17-(cyclopropylmethyl)-18-[(2s)-2-hydroxy-3,3-dimethyl-2-butanyl]-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-2-yl β-d-glucopyranosiduronic acid
Molecular Mass 643.764 g·mol−1
Heat of Formation -1695.9 ± 16.7 kJ·mol−1
Dipole Moment 3.34 ± 1.08 D
Volume 750.38 Å 3
Surface Area 556.81 Å 2
HOMO Energy -8.72 ± 0.55 eV
LUMO Energy 0.17 ± eV
Point Group Symmetry C1
Synonyms
  • b-3-g
  • beta-d-glucopyranosiduronic acid, (5alpha,7alpha-(s))-17-(cyclopropylmethyl)-4,5-epoxy-18,19-dihydro-7-(1-hydroxy-1,2,2-trimethylpropyl)-6-methoxy-6,14-ethenomorphinan-3-yl
  • buprenorphine-3-o-glucuronide
CAS Number(s)
  • 101224-22-0
InChIKey KOTUOCWBKOXDKA-KMMOLZCDSA-N
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