ChemSpider 2D Image | dolastatin 12 | C50H80N8O11

dolastatin 12

  • Molecular FormulaC50H80N8O11
  • Average mass969.217 Da
  • Monoisotopic mass968.594666 Da
  • ChemSpider ID10235751

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2S,8S,14S,17S,20S,25S,28R,29S)-17-Benzyl-2-[(2S)-2-butanyl]-28-ethyl-8-isobutyl-14-isopropyl-7,13,16,20,22,22,24,25,29-nonamethyl-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriacontan-3,6,9,12,15,18,21, 23,26,30-decon [German] [ACD/IUPAC Name]
(2S,8S,14S,17S,20S,25S,28R,29S)-17-Benzyl-2-[(2S)-2-butanyl]-28-ethyl-8-isobutyl-14-isopropyl-7,13,16,20,22,22,24,25,29-nonamethyl-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriacontane-3,6,9,12,15,18,21 ,23,26,30-decone [ACD/IUPAC Name]
(2S,8S,14S,17S,20S,25S,28R,29S)-17-Benzyl-2-[(2S)-2-butanyl]-28-éthyl-8-isobutyl-14-isopropyl-7,13,16,20,22,22,24,25,29-nonaméthyl-1-oxa-4,7,10,13,16,19,24,27-octaazacyclotriacontane-3,6,9,12,15,18,21 ,23,26,30-décone [French] [ACD/IUPAC Name]
1-Oxa-4,7,10,13,16,19,24,27-octaazacyclotriacontane-3,6,9,12,15,18,21,23,26,30-decone, 28-ethyl-7,13,16,20,22,22,24,25,29-nonamethyl-14-(1-methylethyl)-2-[(1S)-1-methylpropyl]-8-(2-methylpropyl)-17-(p henylmethyl)-, (2S,8S,14S,17S,20S,25S,28R,29S)- [ACD/Index Name]
dolastatin 12
122054-77-7 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL448114/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 1185.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 176.2±3.0 kJ/mol
Flash Point: 670.5±34.3 °C
Index of Refraction: 1.474
Molar Refractivity: 259.1±0.3 cm3
#H bond acceptors: 19
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -0.17
ACD/LogD (pH 5.5): 0.57
ACD/BCF (pH 5.5): 1.59
ACD/KOC (pH 5.5): 48.48
ACD/LogD (pH 7.4): 0.57
ACD/BCF (pH 7.4): 1.59
ACD/KOC (pH 7.4): 48.48
Polar Surface Area: 241 Å2
Polarizability: 102.7±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 922.5±3.0 cm3

Click to predict properties on the Chemicalize site


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