ChemSpider 2D Image | (1aS,2R,3R,6E,10S,10aR,11S,13aS,14aS)-2,3-Dihydroxy-11-isobutyl-6,9,10-trimethyl-3,4,5,7a,10,10a,11,12-octahydro-1aH-oxireno[9,10]cycloundeca[1,2-d]isoindole-13,14(2H,14aH)-dione | C24H35NO5

(1aS,2R,3R,6E,10S,10aR,11S,13aS,14aS)-2,3-Dihydroxy-11-isobutyl-6,9,10-trimethyl-3,4,5,7a,10,10a,11,12-octahydro-1aH-oxireno[9,10]cycloundeca[1,2-d]isoindole-13,14(2H,14aH)-dione

  • Molecular FormulaC24H35NO5
  • Average mass417.538 Da
  • Monoisotopic mass417.251526 Da
  • ChemSpider ID29814514
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 9 defined stereocentres


More details:






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

(1aS,2R,3R,6E,10S,10aR,11S,13aS,14aS)-2,3-Dihydroxy-11-isobutyl-6,9,10-trimethyl-3,4,5,7a,10,10a,11,12-octahydro-1aH-oxireno[9,10]cycloundeca[1,2-d]isoindol-13,14(2H,14aH)-dion [German] [ACD/IUPAC Name]
(1aS,2R,3R,6E,10S,10aR,11S,13aS,14aS)-2,3-Dihydroxy-11-isobutyl-6,9,10-trimethyl-3,4,5,7a,10,10a,11,12-octahydro-1aH-oxireno[9,10]cycloundeca[1,2-d]isoindole-13,14(2H,14aH)-dione [ACD/IUPAC Name]
(1aS,2R,3R,6E,10S,10aR,11S,13aS,14aS)-2,3-Dihydroxy-11-isobutyl-6,9,10-triméthyl-3,4,5,7a,10,10a,11,12-octahydro-1aH-oxiréno[9,10]cycloundéca[1,2-d]isoindole-13,14(2H,14aH)-dione [French] [ACD/IUPAC Name]
3H-Oxireno[9,10]cycloundec[1,2-d]isoindole-13,14(2H,4H)-dione, 1a,5,7a,10,10a,11,12,14a-octahydro-2,3-dihydroxy-6,9,10-trimethyl-11-(2-methylpropyl)-, (1aS,2R,3R,6E,10S,10aR,11S,13aS,14aS)- [ACD/Index Name]
(1S,3S,5S,6R,7R,10E,16R,17S)-6,7-dihydroxy-10,14,15-trimethyl-17-(2-methylpropyl)-4-oxa-18-azatetracyclo[10.7.0.01,16.03,5]nonadeca-10,13-diene-2,19-dione
472969-23-6 [RN]
Aspochalasin H

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

Density: 1.2±0.1 g/cm3
Boiling Point: 633.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.3±6.0 kJ/mol
Flash Point: 336.9±31.5 °C
Index of Refraction: 1.575
Molar Refractivity: 112.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 3.32
ACD/BCF (pH 5.5): 197.83
ACD/KOC (pH 5.5): 1532.11
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 197.83
ACD/KOC (pH 7.4): 1532.11
Polar Surface Area: 99 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 50.9±5.0 dyne/cm
Molar Volume: 341.5±5.0 cm3

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