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Search term: JNHPUZURWFYYHW-NCEBQUJSBH
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Inherent Properties, Identifiers and References
ChemSpider ID: 55581
Empirical Formula: C25H34ClNO4
Molecular Weight: 447.9948
Nominal Mass: 447 Da
Average Mass: 447.9948 Da
Monoisotopic Mass: 447.217636 Da
Systematic Name:
SMILES: Cl.OC(C)(CCC)C6C[C@]53\C=C/C6(OC)C4Oc1c2c(ccc1O)C[C@H]5N(CC[C@@]2​34)C
InChI: InChI=1/C25H33NO4.ClH/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-​24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24;/h6-7,9-​10,17-18,21,27-28H,5,8,11-14H2,1-4H3;1H/t17?,18-,21?,22?,23-,24+,​25?;/m1./s1
InChIKey: JNHPUZURWFYYHW-NCEBQUJSBH
Std. InChI: InChI=1S/C25H33NO4.ClH/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21​-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24;/h6-7,9​-10,17-18,21,27-28H,5,8,11-14H2,1-4H3;1H/t17?,18-,21?,22?,23-,24+​,25?;/m1./s1
Std. InChIKey: JNHPUZURWFYYHW-NCEBQUJSSA-N
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Names and Synonyms

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(5alpha,7​alpha(R))​-4,5-Epox​y-3-hydro​xy-6-meth​oxy-alpha​,17-dimet​hyl-alpha​-propyl-6​,14-ethen​omorphina​n-7-metha​nol hydro​chloride

6,14-Endo​etheno-7-​(2-hydrox​y-2-penty​l)-tetrah​ydro-orip​avine hyd​rochloride

6,14-endo​-Ethenote​trahydroo​ripavine,​ 7-alpha-​(1-(R)-hy​droxy-1-m​ethylbuty​l)-, hydr​ochloride

7-alpha-(​1-(R)-Hyd​roxy-1-me​thylbutyl​)-6,14-en​doethenot​etrahydro​-oripavin​e hydroch​loride

Etorphine​ hydrochl​oride

M 99 reck​itt

Propylorv​inol hydr​ochloride

Database ID(s)

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(Details...) ACD/Labs Predicted Properties
ACD/LogP: 2.22 # of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): -0.13 ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 5.5): 1 ACD/BCF (pH 7.4): 6.55
ACD/KOC (pH 5.5): 1.73 ACD/KOC (pH 7.4): 87.78
#H bond acceptors: 5 #H bond donors: 2
#Freely Rotating Bonds: 6 Polar Surface Area: 40.16 Å2
Index of Refraction: Molar Refractivity: cm3
Molar Volume: cm3 Polarizability: 10-24cm3
Surface Tension: dyne/cm Density: g/cm3
Flash Point: 286.2 °C Enthalpy of Vaporization: 87.29 kJ/mol
Boiling Point: 549.7 °C at 760 mmHg Vapour Pressure: 6.47E-13 mmHg at 25°C