ChemSpider 2D Image | (2E,4E,6E)-7-[6'-Acetoxy-8'-hydroxy-5-(hydroxymethyl)-4a',7'-dimethyl-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 | C29H34O10

(2E,4E,6E)-7-[6'-Acetoxy-8'-hydroxy-5-(hydroxymethyl)-4a',7'-dimethyl-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 FormulaC29H34O10
  • Average mass542.574 Da
  • Monoisotopic mass542.215210 Da
  • ChemSpider ID24621518

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(2E,4E,6E)-7-[6'-Acetoxy-8'-hydroxy-5-(hydroxymethyl)-4a',7'-dimethyl-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]
(2E,4E,6E)-7-[6'-Acetoxy-8'-hydroxy-5-(hydroxymethyl)-4a',7'-dimethyl-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]
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-5-(hydroxymethyl)-4'a,7'-dimethyl-2,4,4'-trioxospiro[furan-3(2H),3'(2'H)-phenanthren]-2'-yl]-, (2E,4E,6E)- [ACD/Index Name]
Acide (2E,4E,6E)-7-[6'-acétoxy-8'-hydroxy-5-(hydroxyméthyl)-4a',7'-diméthyl-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-heptatriénoï que [French] [ACD/IUPAC Name]
LUCENSIMYCIN B

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

Density: 1.4±0.1 g/cm3
Boiling Point: 810.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.6 mmHg at 25°C
Enthalpy of Vaporization: 134.1±6.0 kJ/mol
Flash Point: 266.8±27.8 °C
Index of Refraction: 1.607
Molar Refractivity: 136.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 0.72
ACD/LogD (pH 5.5): 0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.61
ACD/LogD (pH 7.4): -1.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 165 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 64.3±5.0 dyne/cm
Molar Volume: 394.8±5.0 cm3

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