ChemSpider 2D Image | (1S,4R,5'S,6'R,9S,10E,12E,14S,15S,16E,19R,21S)-6'-[(2S)-2-Butanyl]-9,15-dihydroxy-5',6,10,14,16-pentamethyl-5',6'-dihydro-3H,7H-spiro[2,20-dioxatricyclo[17.3.1.0~4,9~]tricosa-5,10,12,16-tetraene-21,2' -pyran]-3,7-dione | C34H48O7

(1S,4R,5'S,6'R,9S,10E,12E,14S,15S,16E,19R,21S)-6'-[(2S)-2-Butanyl]-9,15-dihydroxy-5',6,10,14,16-pentamethyl-5',6'-dihydro-3H,7H-spiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2' -pyran]-3,7-dione

  • Molecular FormulaC34H48O7
  • Average mass568.741 Da
  • Monoisotopic mass568.340027 Da
  • ChemSpider ID4445260

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(1S,4R,5'S,6'R,9S,10E,12E,14S,15S,16E,19R,21S)-6'-[(2S)-2-Butanyl]-9,15-dihydroxy-5',6,10,14,16-pentamethyl-5',6'-dihydro-3H,7H-spiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2' -pyran]-3,7-dione [ACD/IUPAC Name]
6,8a-Seco-6,8a-deoxy-5-oxoavermectin ''1a'' aglycone

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

C11977 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 740.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 123.2±6.0 kJ/mol
Flash Point: 230.7±26.4 °C
Index of Refraction: 1.565
Molar Refractivity: 158.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 5.48
ACD/LogD (pH 5.5): 5.47
ACD/BCF (pH 5.5): 8386.94
ACD/KOC (pH 5.5): 22392.66
ACD/LogD (pH 7.4): 5.47
ACD/BCF (pH 7.4): 8386.75
ACD/KOC (pH 7.4): 22392.12
Polar Surface Area: 102 Å2
Polarizability: 62.9±0.5 10-24cm3
Surface Tension: 48.4±5.0 dyne/cm
Molar Volume: 486.4±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement