ChemSpider 2D Image | bacillistatin 2 | C57H96N6O18

bacillistatin 2

  • Molecular FormulaC57H96N6O18
  • Average mass1153.401 Da
  • Monoisotopic mass1152.678101 Da
  • ChemSpider ID27024212

  • defined stereocentres - 14 of 14 defined stereocentres

More details:

Featured data source
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(3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-6,18-Di[(2S)-2-butanyl]-30-isobutyl-3,9,15,21,27,33-hexaisopropyl-12,24,36-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontan- 2,5,8,11,14,17,20,23,26,29,32,35-dodecon [German] [ACD/IUPAC Name]
(3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-6,18-Di[(2S)-2-butanyl]-30-isobutyl-3,9,15,21,27,33-hexaisopropyl-12,24,36-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontane -2,5,8,11,14,17,20,23,26,29,32,35-dodecone [ACD/IUPAC Name]
(3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-6,18-Di[(2S)-2-butanyl]-30-isobutyl-3,9,15,21,27,33-hexaisopropyl-12,24,36-triméthyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontane -2,5,8,11,14,17,20,23,26,29,32,35-dodécone [French] [ACD/IUPAC Name]
1,7,13,19,25,31-Hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone, 6,18,30-trimethyl-3,9,15,21,27,33-hexakis(1-methylethyl)-12,24-bis[(1S)-1-methylpropyl]- 36-(2-methylpropyl)-, (3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)- [ACD/Index Name]
bacillistatin 2

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

Density: 1.0±0.1 g/cm3
Boiling Point: 1341.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 203.3±3.0 kJ/mol
Flash Point: 764.9±34.3 °C
Index of Refraction: 1.449
Molar Refractivity: 294.8±0.3 cm3
#H bond acceptors: 24
#H bond donors: 6
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: -0.49
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 4.72
ACD/KOC (pH 5.5): 105.66
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 4.72
ACD/KOC (pH 7.4): 105.65
Polar Surface Area: 332 Å2
Polarizability: 116.9±0.5 10-24cm3
Surface Tension: 31.0±3.0 dyne/cm
Molar Volume: 1099.9±3.0 cm3

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