ChemSpider 2D Image | (3S,3aR,4S,6aS,7Z,11R,12S,13Z,15aR)-1,11,12-Trihydroxy-3-isobutyl-4,5,8-trimethyl-3,3a,4,6a,9,10,11,12-octahydro-15H-cycloundeca[d]isoindol-15-one | C24H35NO4

(3S,3aR,4S,6aS,7Z,11R,12S,13Z,15aR)-1,11,12-Trihydroxy-3-isobutyl-4,5,8-trimethyl-3,3a,4,6a,9,10,11,12-octahydro-15H-cycloundeca[d]isoindol-15-one

  • Molecular FormulaC24H35NO4
  • Average mass401.539 Da
  • Monoisotopic mass401.256622 Da
  • ChemSpider ID58818122

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3S,3aR,4S,6aS,7Z,11R,12S,13Z,15aR)-1,11,12-Trihydroxy-3-isobutyl-4,5,8-trimethyl-3,3a,4,6a,9,10,11,12-octahydro-15H-cycloundeca[d]isoindol-15-on [German] [ACD/IUPAC Name]
(3S,3aR,4S,6aS,7Z,11R,12S,13Z,15aR)-1,11,12-Trihydroxy-3-isobutyl-4,5,8-trimethyl-3,3a,4,6a,9,10,11,12-octahydro-15H-cycloundeca[d]isoindol-15-one [ACD/IUPAC Name]
(3S,3aR,4S,6aS,7Z,11R,12S,13Z,15aR)-1,11,12-Trihydroxy-3-isobutyl-4,5,8-triméthyl-3,3a,4,6a,9,10,11,12-octahydro-15H-cycloundéca[d]isoindol-15-one [French] [ACD/IUPAC Name]
15H-Cycloundec[d]isoindol-15-one, 3,3a,4,6a,9,10,11,12-octahydro-1,11,12-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-, (3S,3aR,4S,6aS,7Z,11R,12S,13Z,15aR)- [ACD/Index Name]
(1S,3Z,5S,6R,9Z,11S,14S,15R,16S)-5,6-Dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-2,18-dione
(3S,4S,6AS,11R,12S,15AS,15BR)-11,12-DIHYDROXY-4,5,8-TRIMETHYL-3-(2-METHYLPROPYL)-1H,2H,3H,4H,6AH,9H,10H,11H,12H,15H,15BH-CYCLOUNDECA[E]ISOINDOLE-1,15-DIONE
(3S,4S,6AS,11R,12S,15AS,15BR)-11,12-DIHYDROXY-4,5,8-TRIMETHYL-3-(2-METHYLPROPYL)-2H,3H,4H,6AH,9H,10H,11H,12H,15BH-CYCLOUNDECA[E]ISOINDOLE-1,15-DIONE
71968-02-0 [RN]
Aspochalasin D

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

Density: 1.2±0.1 g/cm3
Boiling Point: 585.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.4±6.0 kJ/mol
Flash Point: 307.9±32.9 °C
Index of Refraction: 1.596
Molar Refractivity: 111.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 155.83
ACD/KOC (pH 5.5): 1186.78
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 155.08
ACD/KOC (pH 7.4): 1181.07
Polar Surface Area: 90 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 42.2±7.0 dyne/cm
Molar Volume: 328.0±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement