ChemSpider 2D Image | (2S)-[(14R,19S,21S,24S,29S,32S,35R)-29-(2,3-Dihydroxy-2-methylpropyl)-19-hydroxy-32-isopropyl-24-methyl-16,22,25,27,30,33,36-heptaoxo-12-thia-10,15,17,23,26,28,31,34-octaazapentacyclo[12.12.10.0~3,11~ .0~4,9~.0~17,21~]hexatriaconta-3(11),4,6,8-tetraen-35-yl](hydroxy)acetic acid | C37H50N8O13S

(2S)-[(14R,19S,21S,24S,29S,32S,35R)-29-(2,3-Dihydroxy-2-methylpropyl)-19-hydroxy-32-isopropyl-24-methyl-16,22,25,27,30,33,36-heptaoxo-12-thia-10,15,17,23,26,28,31,34-octaazapentacyclo[12.12.10.03,11 .04,9.017,21]hexatriaconta-3(11),4,6,8-tetraen-35-yl](hydroxy)acetic acid

  • Molecular FormulaC37H50N8O13S
  • Average mass846.904 Da
  • Monoisotopic mass846.321777 Da
  • ChemSpider ID45144515

  • defined stereocentres - 8 of 10 defined stereocentres

More details:

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

(2S)-[(14R,19S,21S,24S,29S,32S,35R)-29-(2,3-Dihydroxy-2-methylpropyl)-19-hydroxy-32-isopropyl-24-methyl-16,22,25,27,30,33,36-heptaoxo-12-thia-10,15,17,23,26,28,31,34-octaazapentacyclo[12.12.10.03,11 .04,9.017,21]hexatriaconta-3(11),4,6,8-tetraen-35-yl](hydroxy)acetic acid [ACD/IUPAC Name]
(2S)-[(14R,19S,21S,24S,29S,32S,35R)-29-(2,3-Dihydroxy-2-methylpropyl)-19-hydroxy-32-isopropyl-24-methyl-16,22,25,27,30,33,36-heptaoxo-12-thia-10,15,17,23,26,28,31,34-octaazapentacyclo[12.12.10.03,11 .04,9.017,21]hexatriaconta-3(11),4,6,8-tetraen-35-yl](hydroxy)essigsäure [German] [ACD/IUPAC Name]
18,9-(Ethanoiminoethanoiminoethanoiminomethano)pyrrolo[1',2':6,7][1,4,6,9,12]thiatetraazacyclohexadecino[16,15-b]indole-23-acetic acid, 29-(2,3-dihydroxy-2-methylpropyl)-1,2,3,3a,4,5,6,7,8,9,10,15,17, ;18,19,20-hexadecahydro-α,2-dihydroxy-6-methyl-26-(1-methylethyl)-4,7,20,22,25,28,31-heptaoxo-, (αS,2S,3aS,6S,18R,23R,26S,29S)- [ACD/Index Name]
Acide (2S)-[(14R,19S,21S,24S,29S,32S,35R)-29-(2,3-dihydroxy-2-méthylpropyl)-19-hydroxy-32-isopropyl-24-méthyl-16,22,25,27,30,33,36-heptaoxo-12-thia-10,15,17,23,26,28,31,34-octaazapentacyclo[12.12.10.0 ;3,11.04,9.017,21]hexatriaconta-3(11),4,6,8-tétraén-35-yl](hydroxy)acétique [French] [ACD/IUPAC Name]
26645-35-2 [RN]
MFCD00063359
Phallacidin
Phallacidin(7CI,8CI,9CI)

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 1426.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 228.0±3.0 kJ/mol
    Flash Point: 816.8±34.3 °C
    Index of Refraction: 1.687
    Molar Refractivity: 208.6±0.4 cm3
    #H bond acceptors: 21
    #H bond donors: 12
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 3
    ACD/LogP: -3.68
    ACD/LogD (pH 5.5): -5.59
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -6.83
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 354 Å2
    Polarizability: 82.7±0.5 10-24cm3
    Surface Tension: 91.3±5.0 dyne/cm
    Molar Volume: 547.5±5.0 cm3

    Click to predict properties on the Chemicalize site


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