ChemSpider 2D Image | dolastatin 3 | C29H40N8O6S2

dolastatin 3

  • Molecular FormulaC29H40N8O6S2
  • Average mass660.808 Da
  • Monoisotopic mass660.251221 Da
  • ChemSpider ID8028404
  • defined stereocentres - 4 of 4 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-(1-methylethyl)-3-(2-methylpropyl)-1,4 ,11,18,21-pentaoxo-, (3S,6S,20S,25aS)- [ACD/Index Name]
3-[(11S,17S,20S,23S)-20-Isobutyl-11-isopropyl-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]propanamid [German] [ACD/IUPAC Name]
3-[(11S,17S,20S,23S)-20-Isobutyl-11-isopropyl-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]propanamide [ACD/IUPAC Name]
3-[(11S,17S,20S,23S)-20-Isobutyl-11-isopropyl-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]propanamide [French] [ACD/IUPAC Name]
dolastatin 3
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-(1-methylethyl)-3-(2-methylpropyl)-1,4,11,18,21-pentaoxo-, (3S,6S,20S,25aS)-
3-[(3S,6S,20S,25aS)-3-(2-methylpropyl)-1,4,11,18,21-pentaoxo-20-(propan-2-yl)-1,2,3,4,5,6,12,13,18,19,20,21,23,24,25,25a-hexadecahydro-11H-10,7:17,14-di(azeno)pyrrolo[2,1-i][1,17,4,7,10,13,20]dithiapentaazacyclotricosin-6-yl]propanamide

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1106.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 163.0±3.0 kJ/mol
Flash Point: 622.7±34.3 °C
Index of Refraction: 1.627
Molar Refractivity: 168.4±0.4 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: -3.12
ACD/LogD (pH 5.5): -1.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.36
ACD/LogD (pH 7.4): -1.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.36
Polar Surface Area: 262 Å2
Polarizability: 66.8±0.5 10-24cm3
Surface Tension: 72.3±5.0 dyne/cm
Molar Volume: 475.1±5.0 cm3

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