ChemSpider 2D Image | 7,8-dihydro-7-hydroxy-8S-glutathionylbenzo[a]pyrene | C30H29N3O7S

7,8-dihydro-7-hydroxy-8S-glutathionylbenzo[a]pyrene

  • Molecular FormulaC30H29N3O7S
  • Average mass575.632 Da
  • Monoisotopic mass575.172607 Da
  • ChemSpider ID10128364

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

7,8-dihydro-7-hydroxy-8S-glutathionylbenzo[a]pyrene
Glycine, L-γ-glutamyl-S-(7,8-dihydro-7-hydroxybenzo[a]pyren-8-yl)-L-cysteinyl- [ACD/Index Name]
L-γ-Glutamyl-S-(7-hydroxy-7,8-dihydrobenzo[pqr]tetraphen-8-yl)-L-cysteinylglycin [German] [ACD/IUPAC Name]
L-γ-Glutamyl-S-(7-hydroxy-7,8-dihydrobenzo[pqr]tetraphen-8-yl)-L-cysteinylglycine [ACD/IUPAC Name]
L-γ-Glutamyl-S-(7-hydroxy-7,8-dihydrobenzo[pqr]tétraphén-8-yl)-L-cystéinylglycine [French] [ACD/IUPAC Name]
(2S)-2-amino-4-{[(1R)-1-(carboxymethyl-C-hydroxycarbonimidoyl)-2-({6-hydroxypentacyclo[10.6.2.0²,⁷.0⁹,¹⁹.0¹⁶,²⁰]icosa-1,3,7,9,11,13,15,17,19-nonaen-5-yl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}butanoic acid
7,8-Dihydro-7-hydroxy-8-S-glutathionyl-benzo[a]pyrene

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

CHEBI:34479 [DBID]
C14856 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1037.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 158.9±3.0 kJ/mol
Flash Point: 581.0±34.3 °C
Index of Refraction: 1.773
Molar Refractivity: 158.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 3.21
ACD/LogD (pH 5.5): -0.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 204 Å2
Polarizability: 62.8±0.5 10-24cm3
Surface Tension: 89.9±5.0 dyne/cm
Molar Volume: 379.8±5.0 cm3

Click to predict properties on the Chemicalize site


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