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Search term: WBDZSHGGWMNEQL (Found by InChIKey (skeleton match))

ChemSpider 2D Image | (2S,3S)-12-Ethyl-3-(3-methoxy-3-oxopropyl)-2,8,13,18-tetramethyl-7-(methylcarbamoyl)-17-vinyl-2,3-dihydro-5-porphyrincarboxylic acid | C35H39N5O5

(2S,3S)-12-Ethyl-3-(3-methoxy-3-oxopropyl)-2,8,13,18-tetramethyl-7-(methylcarbamoyl)-17-vinyl-2,3-dihydro-5-porphyrincarboxylic acid

  • Molecular FormulaC35H39N5O5
  • Average mass609.715 Da
  • Monoisotopic mass609.295105 Da
  • ChemSpider ID8731087
  • 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

(2S,3S)-12-Ethyl-3-(3-methoxy-3-oxopropyl)-2,8,13,18-tetramethyl-7-(methylcarbamoyl)-17-vinyl-2,3-dihydro-5-porphyrincarbonsäure [German] [ACD/IUPAC Name]
(2S,3S)-12-Ethyl-3-(3-methoxy-3-oxopropyl)-2,8,13,18-tetramethyl-7-(methylcarbamoyl)-17-vinyl-2,3-dihydro-5-porphyrincarboxylic acid [ACD/IUPAC Name]
21H,22H-Porphine-13-propanoic acid, 15-carboxy-7-ethenyl-2-ethyl-12,13-dihydro-3,8,12,18-tetramethyl-17-[(methylamino)carbonyl]-, α-methyl ester, (12S,13S)- [ACD/Index Name]
Acide (2S,3S)-12-éthyl-3-(3-méthoxy-3-oxopropyl)-2,8,13,18-tétraméthyl-7-(méthylcarbamoyl)-17-vinyl-2,3-dihydro-5-porphyrinecarboxylique [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 1008.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 154.2±3.0 kJ/mol
Flash Point: 563.7±34.3 °C
Index of Refraction: 1.613
Molar Refractivity: 170.6±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 5.94
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: 150 Å2
Polarizability: 67.6±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 489.9±3.0 cm3

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