ChemSpider 2D Image | (2Z)-4-[(1R,2R,7S,16S,18S)-11-Hydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methyl-2-buten-1-yl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.0~2,14~.0~2,18~.0~4,12~.0~5,9~]henicosa-4,9,11,14-tetraen- 18-yl]-2-methyl-2-butenoic acid | C34H40O9

(2Z)-4-[(1R,2R,7S,16S,18S)-11-Hydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methyl-2-buten-1-yl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4,9,11,14-tetraen- 18-yl]-2-methyl-2-butenoic acid

  • Molecular FormulaC34H40O9
  • Average mass592.676 Da
  • Monoisotopic mass592.267212 Da
  • ChemSpider ID23326672

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2Z)-4-[(1R,2R,7S,16S,18S)-11-Hydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methyl-2-buten-1-yl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4,9,11,14-tetraen- 18-yl]-2-methyl-2-butenoic acid [ACD/IUPAC Name]
(2Z)-4-[(1R,2R,7S,16S,18S)-11-Hydroxy-16-methoxy-6,6,7,20,20-pentamethyl-10-(3-methyl-2-buten-1-yl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]henicosa-4,9,11,14-tetraen- 18-yl]-2-methyl-2-butensäure [German] [ACD/IUPAC Name]
2-Butenoic acid, 4-[(1S,3aR,5S,11S,13aR)-3a,4,5,7,11,12-hexahydro-8-hydroxy-5-methoxy-3,3,11,12,12-pentamethyl-9-(3-methyl-2-buten-1-yl)-7,14-dioxo-1,5-methano-1H,3H-difuro[2,3-c:3',4'-g]xanthen-1-yl] -2-methyl-, (2Z)- [ACD/Index Name]
Acide (2Z)-4-[(1R,2R,7S,16S,18S)-11-hydroxy-16-méthoxy-6,6,7,20,20-pentaméthyl-10-(3-méthyl-2-butén-1-yl)-13,17-dioxo-3,8,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.05,9]hénicosa-4,9,11,14-té traén-18-yl]-2-méthyl-2-buténoïque [French] [ACD/IUPAC Name]
(2Z)-4-[(1S,3aR,5S,11S,13aR)-8-hydroxy-5-methoxy-3,3,11,12,12-pentamethyl-9-(3-methylbut-2-en-1-yl)-7,14-dioxo-3a,4,5,7,11,12-hexahydro-3H-1,5-methanodifuro[2,3-c:3',4'-g]xanthen-1-yl]-2-methylbut-2-enoic acid
2-butenoic acid, 4-[(1S,3aR,5S,11S,13aR)-3a,4,5,7,11,12-hexahydro-8-hydroxy-5-methoxy-3,3,11,12,12-pentamethyl-9-(3-methyl-2-buten-1-yl)-7,14-dioxo-1,5-methano-1H,3H-difuro[2,3-c:3',4'-g]xanthen-1-yl]-2-methyl-, (2Z)-
Scortechinone B

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

Density: 1.3±0.1 g/cm3
Boiling Point: 775.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.4±3.0 kJ/mol
Flash Point: 246.7±26.4 °C
Index of Refraction: 1.624
Molar Refractivity: 155.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 7.77
ACD/LogD (pH 5.5): 5.83
ACD/BCF (pH 5.5): 9269.49
ACD/KOC (pH 5.5): 12722.17
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 85.01
ACD/KOC (pH 7.4): 116.68
Polar Surface Area: 129 Å2
Polarizability: 61.7±0.5 10-24cm3
Surface Tension: 60.5±5.0 dyne/cm
Molar Volume: 440.7±5.0 cm3

Click to predict properties on the Chemicalize site


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