ChemSpider 2D Image | (2E,4E,6E)-7-(6'-Acetoxy-8'-hydroxy-4a',7'-dimethyl-5-methylene-2,4,4'-trioxo-1',4,4',4a',4b',5,5',6',7',8',8a',10a'-dodecahydro-2'H-spiro[furan-3,3'-phenanthren]-2'-yl)-2,4,6-heptatrienoic acid | C29H32O9

(2E,4E,6E)-7-(6'-Acetoxy-8'-hydroxy-4a',7'-dimethyl-5-methylene-2,4,4'-trioxo-1',4,4',4a',4b',5,5',6',7',8',8a',10a'-dodecahydro-2'H-spiro[furan-3,3'-phenanthren]-2'-yl)-2,4,6-heptatrienoic acid

  • Molecular FormulaC29H32O9
  • Average mass524.559 Da
  • Monoisotopic mass524.204651 Da
  • ChemSpider ID24625151

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2E,4E,6E)-7-(6'-Acetoxy-8'-hydroxy-4a',7'-dimethyl-5-methylen-2,4,4'-trioxo-1',4,4',4a',4b',5,5',6',7',8',8a',10a'-dodecahydro-2'H-spiro[furan-3,3'-phenanthren]-2'-yl)-2,4,6-heptatriensäure [German] [ACD/IUPAC Name]
(2E,4E,6E)-7-(6'-Acetoxy-8'-hydroxy-4a',7'-dimethyl-5-methylene-2,4,4'-trioxo-1',4,4',4a',4b',5,5',6',7',8',8a',10a'-dodecahydro-2'H-spiro[furan-3,3'-phenanthren]-2'-yl)-2,4,6-heptatrienoic acid [ACD/IUPAC Name]
2,4,6-Heptatrienoic acid, 7-[6'-(acetyloxy)-1',4,4',4'a,4'b,5,5',6',7',8',8'a,10'a-dodecahydro-8'-hydroxy-4'a,7'-dimethyl-5-methylene-2,4,4'-trioxospiro[furan-3(2H),3'(2'H)-phenanthren]-2'-yl]-, (2E,4 E,6E)- [ACD/Index Name]
Acide (2E,4E,6E)-7-(6'-acétoxy-8'-hydroxy-4a',7'-diméthyl-5-méthylène-2,4,4'-trioxo-1',4,4',4a',4b',5,5',6',7',8',8a',10a'-dodécahydro-2'H-spiro[furan-3,3'-phenanthren]-2'-yl)-2,4,6-heptatriénoïque [French] [ACD/IUPAC Name]
LUCENSIMYCIN A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 757.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.8 mmHg at 25°C
Enthalpy of Vaporization: 125.9±6.0 kJ/mol
Flash Point: 249.8±26.4 °C
Index of Refraction: 1.601
Molar Refractivity: 134.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.11
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 5.88
ACD/KOC (pH 5.5): 55.19
ACD/LogD (pH 7.4): -0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 144 Å2
Polarizability: 53.3±0.5 10-24cm3
Surface Tension: 59.4±5.0 dyne/cm
Molar Volume: 392.1±5.0 cm3

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