ChemSpider 2D Image | (4S,7S,13S)-7-Benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-13-(L-tyrosylamino)-1,3,4,5,6,7,8,9,10,11,12,13,14,16-tetradecahydro-2,15,5,8,11-benzodithiatriazacyclooctadecine-4-carboxylic acid | C38H47N5O7S2

(4S,7S,13S)-7-Benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-13-(L-tyrosylamino)-1,3,4,5,6,7,8,9,10,11,12,13,14,16-tetradecahydro-2,15,5,8,11-benzodithiatriazacyclooctadecine-4-carboxylic acid

  • Molecular FormulaC38H47N5O7S2
  • Average mass749.939 Da
  • Monoisotopic mass749.291687 Da
  • ChemSpider ID76714360

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(4S,7S,13S)-7-Benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-13-(L-tyrosylamino)-1,3,4,5,6,7,8,9,10,11,12,13,14,16-tetradecahydro-2,15,5,8,11-benzodithiatriazacyclooctadecin-4-carbonsäure [German] [ACD/IUPAC Name]
(4S,7S,13S)-7-Benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-13-(L-tyrosylamino)-1,3,4,5,6,7,8,9,10,11,12,13,14,16-tetradecahydro-2,15,5,8,11-benzodithiatriazacyclooctadecine-4-carboxylic acid [ACD/IUPAC Name]
2,15,5,8,11-Benzodithiatriazacyclooctadecine-4-carboxylic acid, 13-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1,3,4,5,6,7,8,9,10,11,12,13,14,16-tetradecahydro-3,3,14,14-tetramethyl-6,9,12-t rioxo-7-(phenylmethyl)-, (4S,7S,13S)- [ACD/Index Name]
Acide (4S,7S,13S)-7-benzyl-3,3,14,14-tétraméthyl-6,9,12-trioxo-13-(L-tyrosylamino)-1,3,4,5,6,7,8,9,10,11,12,13,14,16-tétradécahydro-2,15,5,8,11-benzodithiatriazacyclooctadécine-4-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1110.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 171.0±3.0 kJ/mol
Flash Point: 625.2±34.3 °C
Index of Refraction: 1.658
Molar Refractivity: 204.6±0.4 cm3
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 0.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.41
ACD/LogD (pH 7.4): 0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.29
Polar Surface Area: 251 Å2
Polarizability: 81.1±0.5 10-24cm3
Surface Tension: 70.9±5.0 dyne/cm
Molar Volume: 555.4±5.0 cm3

Click to predict properties on the Chemicalize site


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