ChemSpider 2D Image | Angustific acid A | C30H40O4

Angustific acid A

  • Molecular FormulaC30H40O4
  • Average mass464.636 Da
  • Monoisotopic mass464.292664 Da
  • ChemSpider ID26389056
  • 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

(2Z)-6-[(1R,3S,6S,10S,11S,12R,17R)-17-Isopropenyl-6,10-dimethyl-14-oxo-13-oxapentacyclo[10.4.2.01,3.03,11.06,10]octadec-7-en-7-yl]-2-methyl-2,6-heptadienoic acid [ACD/IUPAC Name]
(2Z)-6-[(1R,3S,6S,10S,11S,12R,17R)-17-Isopropenyl-6,10-dimethyl-14-oxo-13-oxapentacyclo[10.4.2.01,3.03,11.06,10]octadec-7-en-7-yl]-2-methyl-2,6-heptadiensäure [German] [ACD/IUPAC Name]
2,6-Heptadienoic acid, 2-methyl-6-[(3aS,5aS,6aR,11R,11aS,11bS,13R)-3a,4,5,8,9,11,11a,11b-octahydro-3a,11b-dimethyl-13-(1-methylethenyl)-9-oxo-7H-6a,11-ethano-1H,6H-cycloprop[d]indeno[4,5-c]oxocin-3-yl ]-, (2Z)- [ACD/Index Name]
Acide (2Z)-6-[(1R,3S,6S,10S,11S,12R,17R)-17-isopropényl-6,10-diméthyl-14-oxo-13-oxapentacyclo[10.4.2.01,3.03,11.06,10]octadéc-7-én-7-yl]-2-méthyl-2,6-heptadiénoïque [French] [ACD/IUPAC Name]
Angustific acid A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 646.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 104.0±6.0 kJ/mol
Flash Point: 210.1±25.0 °C
Index of Refraction: 1.573
Molar Refractivity: 132.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.11
ACD/LogD (pH 5.5): 6.02
ACD/BCF (pH 5.5): 15672.09
ACD/KOC (pH 5.5): 23259.20
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 269.01
ACD/KOC (pH 7.4): 399.24
Polar Surface Area: 64 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 46.3±5.0 dyne/cm
Molar Volume: 402.4±5.0 cm3

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