ChemSpider 2D Image | Purpurin 18 | C33H32N4O5

Purpurin 18

  • Molecular FormulaC33H32N4O5
  • Average mass564.631 Da
  • Monoisotopic mass564.237244 Da
  • ChemSpider ID4590060

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

3-[(10Z,14Z,20Z,22S,23S)-12-Ethyl-13,18,22,27-tetramethyl-3,5-dioxo-17-vinyl-4-oxa-8,24,25,26-tetraazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18,20-decaen-23-yl]propansäure [German] [ACD/IUPAC Name]
Acide 3-[(10Z,14Z,20Z,22S,23S)-12-éthyl-13,18,22,27-tétraméthyl-3,5-dioxo-17-vinyl-4-oxa-8,24,25,26-tétraazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1(24),2(7),6(27),8,10,12,14,16,18 ,20-décaén-23-yl]propanoïque [French] [ACD/IUPAC Name]
Purpurin 18
148465-39-8 [RN]
157976-68-6 [RN]
21H,23H-Porphine-2,20-dicarboxylic acid, 18-(2-carboxyethyl)-12-ethenyl-7-ethyl-17,18-dihydro-3,8,13,17-tetramethyl-, cyclic 2,20-anhydride, (17S-trans)-
Purpurin-18

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

PP-18 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1032.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 158.1±3.0 kJ/mol
Flash Point: 578.3±34.3 °C
Index of Refraction: 1.670
Molar Refractivity: 151.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 6.20
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 138 Å2
Polarizability: 60.1±0.5 10-24cm3
Surface Tension: 75.6±5.0 dyne/cm
Molar Volume: 406.1±5.0 cm3

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