ChemSpider 2D Image | homodolastatin 3 | C30H42N8O6S2

homodolastatin 3

  • Molecular FormulaC30H42N8O6S2
  • Average mass674.834 Da
  • Monoisotopic mass674.266846 Da
  • ChemSpider ID8827454

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

10,7:17,14-Dinitrilo-11H-pyrrolo[2,1-i][1,17,4,7,10,13,20]dithiapentaazacyclotricosine-6-propanamide, 1,2,3,4,5,6,12,13,18,19,20,21,23,24,25,25a-hexadecahydro-20-[(1S)-1-methylpropyl]-3-(2-methylpropy l)-1,4,11,18,21-pentaoxo-, (3S,6S,20S,25aS)- [ACD/Index Name]
3-[(11S,17S,20S,23S)-11-[(2S)-2-Butanyl]-20-isobutyl-2,9,12,18,21-pentaoxo-6,25-dithia-3,10,13,19,22,27,28-heptaazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraen-23-yl]propana mid [German] [ACD/IUPAC Name]
3-[(11S,17S,20S,23S)-11-[(2S)-2-Butanyl]-20-isobutyl-2,9,12,18,21-pentaoxo-6,25-dithia-3,10,13,19,22,27,28-heptaazatetracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tetraen-23-yl]propana mide [ACD/IUPAC Name]
3-[(11S,17S,20S,23S)-11-[(2S)-2-Butanyl]-20-isobutyl-2,9,12,18,21-pentaoxo-6,25-dithia-3,10,13,19,22,27,28-heptaazatétracyclo[22.2.1.15,8.013,17]octacosa-1(26),5(28),7,24(27)-tétraén-23-yl]propana mide [French] [ACD/IUPAC Name]
homodolastatin 3

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1103.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 162.7±3.0 kJ/mol
Flash Point: 621.3±34.3 °C
Index of Refraction: 1.622
Molar Refractivity: 173.1±0.4 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: -2.59
ACD/LogD (pH 5.5): -0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 10.84
ACD/LogD (pH 7.4): -0.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.84
Polar Surface Area: 262 Å2
Polarizability: 68.6±0.5 10-24cm3
Surface Tension: 71.0±5.0 dyne/cm
Molar Volume: 491.1±5.0 cm3

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