ChemSpider 2D Image | (2E,4S,5S,6E,8E)-10-{(2R,3S,6R,8R,9S)-8-[(1E,3E)-4-Carboxy-3-methyl-1,3-butadien-1-yl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undec-2-yl}-5-hydroxy-4,8-dimethyl-2,6,8-decatrienoic acid | C29H42O7

(2E,4S,5S,6E,8E)-10-{(2R,3S,6R,8R,9S)-8-[(1E,3E)-4-Carboxy-3-methyl-1,3-butadien-1-yl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undec-2-yl}-5-hydroxy-4,8-dimethyl-2,6,8-decatrienoic acid

  • Molecular FormulaC29H42O7
  • Average mass502.640 Da
  • Monoisotopic mass502.293060 Da
  • ChemSpider ID9880775

  • 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

(2E,4S,5S,6E,8E)-10-{(2R,3S,6R,8R,9S)-8-[(1E,3E)-4-Carboxy-3-methyl-1,3-butadien-1-yl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undec-2-yl}-5-hydroxy-4,8-dimethyl-2,6,8-decatrienoic acid [ACD/IUPAC Name]
(2E,4S,5S,6E,8E)-10-{(2R,3S,6R,8R,9S)-8-[(1E,3E)-4-Carboxy-3-methyl-1,3-butadien-1-yl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undec-2-yl}-5-hydroxy-4,8-dimethyl-2,6,8-decatriensäure [German] [ACD/IUPAC Name]
2,6,8-Decatrienoic acid, 10-[(2R,3S,6R,8R,9S)-8-[(1E,3E)-4-carboxy-3-methyl-1,3-butadien-1-yl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undec-2-yl]-5-hydroxy-4,8-dimethyl-, (2E,4S,5S,6E,8E)- [ACD/Index Name]
Acide (2E,4S,5S,6E,8E)-10-{(2R,3S,6R,8R,9S)-8-[(1E,3E)-4-carboxy-3-méthyl-1,3-butadién-1-yl]-3,9-diméthyl-1,7-dioxaspiro[5.5]undéc-2-yl}-5-hydroxy-4,8-diméthyl-2,6,8-décatriénoïque [French] [ACD/IUPAC Name]
(2E,4S,5S,6E,8E)-10-{(2R,3S,6R,8R,9S)-8-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dien-1-yl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undec-2-yl}-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL481077/
Spirofungin A
Spirofungin B

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

Density: 1.2±0.1 g/cm3
Boiling Point: 714.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 119.3±6.0 kJ/mol
Flash Point: 229.7±26.4 °C
Index of Refraction: 1.557
Molar Refractivity: 139.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 4.82
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 19.30
ACD/KOC (pH 5.5): 86.47
ACD/LogD (pH 7.4): -0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 113 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 49.5±5.0 dyne/cm
Molar Volume: 433.5±5.0 cm3

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