ChemSpider 2D Image | enniatin B1 | C34H59N3O9

enniatin B1

  • Molecular FormulaC34H59N3O9
  • Average mass653.847 Da
  • Monoisotopic mass653.425110 Da
  • ChemSpider ID9437321
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(3S,6R,9S,12R,15S,18R)-3-[(2S)-2-Butanyl]-6,9,12,15,18-pentaisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecan-2,5,8,11,14,17-hexon [German] [ACD/IUPAC Name]
(3S,6R,9S,12R,15S,18R)-3-[(2S)-2-Butanyl]-6,9,12,15,18-pentaisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone [ACD/IUPAC Name]
(3S,6R,9S,12R,15S,18R)-3-[(2S)-2-Butanyl]-6,9,12,15,18-pentaisopropyl-4,10,16-triméthyl-1,7,13-trioxa-4,10,16-triazacyclooctadécane-2,5,8,11,14,17-hexone [French] [ACD/IUPAC Name]
1,7,13-Trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone, 4,10,16-trimethyl-3,6,9,12,18-pentakis(1-methylethyl)-15-[(1S)-1-methylpropyl]-, (3S,6R,9S,12R,15S,18R)- [ACD/Index Name]
19914-20-6 [RN]
enniatin B1
(3S,6R,9S,12R,15S,18R)-3,6,9,12,15,18-Hexaisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone [ACD/IUPAC Name]
(3S,6R,9S,12R,15S,18R)-3,6,9,12,15,18-hexaisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-triquinone
(3S,6R,9S,12R,15S,18R)-3-[(2S)-butan-2-yl]-4,10,16-trimethyl-6,9,12,15,18-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
(3S,6R,9S,12R,15S,18R)-3-[(2S)-butan-2-yl]-4,10,16-trimethyl-6,9,12,15,18-pentakis(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

I1MZD05X9S [DBID]
AIDS051939 [DBID]
AIDS-051939 [DBID]
UNII:I1MZD05X9S [DBID]
UNII-I1MZD05X9S [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 833.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 121.2±3.0 kJ/mol
Flash Point: 458.0±34.3 °C
Index of Refraction: 1.460
Molar Refractivity: 173.6±0.3 cm3
#H bond acceptors: 12
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 464.92
ACD/KOC (pH 5.5): 2824.32
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 464.92
ACD/KOC (pH 7.4): 2824.32
Polar Surface Area: 140 Å2
Polarizability: 68.8±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 633.8±3.0 cm3

Click to predict properties on the Chemicalize site






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