ChemSpider 2D Image | (2S)-2-{(5alpha,7alpha)-17-(Cyclopropylmethyl)-3-[2-({(5alpha,7beta)-17-(cyclopropylmethyl)-7-[(2S)-2-hydroxy-3,3-dimethyl-2-butanyl]-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-yl}oxy)et hoxy]-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-7-yl}-3,3-dimethyl-2-butanol | C60H84N2O8

(2S)-2-{(5α,7α)-17-(Cyclopropylmethyl)-3-[2-({(5α,7β)-17-(cyclopropylmethyl)-7-[(2S)-2-hydroxy-3,3-dimethyl-2-butanyl]-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-yl}oxy)et hoxy]-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-7-yl}-3,3-dimethyl-2-butanol

  • Molecular FormulaC60H84N2O8
  • Average mass961.318 Da
  • Monoisotopic mass960.622742 Da
  • ChemSpider ID81368379

  • defined stereocentres - 14 of 14 defined stereocentres

More details:

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

(2S)-2-{(5α,7α)-17-(Cyclopropylmethyl)-3-[2-({(5α,7β)-17-(cyclopropylmethyl)-7-[(2S)-2-hydroxy-3,3-dimethyl-2-butanyl]-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-yl}oxy)et hoxy]-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-7-yl}-3,3-dimethyl-2-butanol [German] [ACD/IUPAC Name]
(2S)-2-{(5α,7α)-17-(Cyclopropylmethyl)-3-[2-({(5α,7β)-17-(cyclopropylmethyl)-7-[(2S)-2-hydroxy-3,3-dimethyl-2-butanyl]-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-yl}oxy)et hoxy]-6-methoxy-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-7-yl}-3,3-dimethyl-2-butanol [ACD/IUPAC Name]
(2S)-2-{(5α,7α)-17-(Cyclopropylméthyl)-3-[2-({(5α,7β)-17-(cyclopropylméthyl)-7-[(2S)-2-hydroxy-3,3-diméthyl-2-butanyl]-6-méthoxy-18,19-dihydro-4,5-époxy-6,14-éthénomorphinane-3-yl}oxy)é thoxy]-6-méthoxy-18,19-dihydro-4,5-époxy-6,14-éthénomorphinane-7-yl}-3,3-diméthyl-2-butanol [French] [ACD/IUPAC Name]
2-Butanol, 2-[(5α,7α)-17-(cyclopropylmethyl)-3-[2-[[(5α,7β)-17-(cyclopropylmethyl)-4,5-epoxy-18,19-dihydro-7-[(1S)-1-hydroxy-1,2,2-trimethylpropyl]-6-methoxy-6,14-ethenomorphinan-3-yl]o xy]ethoxy]-4,5-epoxy-18,19-dihydro-6-methoxy-6,14-ethenomorphinan-7-yl]-3,3-dimethyl-, (2S)- [ACD/Index Name]
1820753-68-1 [RN]

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: 1.645
Molar Refractivity: 270.4±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 7.95
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 262.55
ACD/KOC (pH 5.5): 129.12
ACD/LogD (pH 7.4): 6.39
ACD/BCF (pH 7.4): 10697.39
ACD/KOC (pH 7.4): 5260.57
Polar Surface Area: 102 Å2
Polarizability: 107.2±0.5 10-24cm3
Surface Tension: 61.7±5.0 dyne/cm
Molar Volume: 746.2±5.0 cm3

Click to predict properties on the Chemicalize site


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