ChemSpider 2D Image | (2Z)-4-[12,16-Dihydroxy-8,8,21,21-tetramethyl-5-(3-methyl-2-buten-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0~2,15~.0~2,19~.0~4,13~.0~6,11~]docosa-4(13),5,9,11-tetraen-19-yl]-2-methyl-2-butenoic acid | C33H38O9

(2Z)-4-[12,16-Dihydroxy-8,8,21,21-tetramethyl-5-(3-methyl-2-buten-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methyl-2-butenoic acid

  • Molecular FormulaC33H38O9
  • Average mass578.649 Da
  • Monoisotopic mass578.251587 Da
  • ChemSpider ID24619577

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(2Z)-4-[12,16-Dihydroxy-8,8,21,21-tetramethyl-5-(3-methyl-2-buten-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methyl-2-butenoic
 acid [ACD/IUPAC Name]
(2Z)-4-[12,16-Dihydroxy-8,8,21,21-tetramethyl-5-(3-methyl-2-buten-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tetraen-19-yl]-2-methyl-2-butensäu
 re [German] [ACD/IUPAC Name]
2-Butenoic acid, 4-[3a,4,5,6,6a,7-hexahydro-6,8-dihydroxy-3,3,11,11-tetramethyl-13-(3-methyl-2-buten-1-yl)-7,15-dioxo-1,5-methano-1H,3H,11H-furo[3,4-g]pyrano[3,2-b]xanthen-1-yl]-2-methyl-, (2Z)- [ACD/Index Name]
Acide (2Z)-4-[12,16-dihydroxy-8,8,21,21-tétraméthyl-5-(3-méthyl-2-butén-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11-tétraén-19-yl]-2-méthyl-2-bu 
ténoïque [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 797.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 121.6±3.0 kJ/mol
Flash Point: 257.0±26.4 °C
Index of Refraction: 1.644
Molar Refractivity: 150.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 7.93
ACD/LogD (pH 5.5): 5.77
ACD/BCF (pH 5.5): 8312.19
ACD/KOC (pH 5.5): 11602.86
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 31.51
ACD/KOC (pH 7.4): 43.99
Polar Surface Area: 140 Å2
Polarizability: 59.8±0.5 10-24cm3
Surface Tension: 66.1±5.0 dyne/cm
Molar Volume: 416.9±5.0 cm3

Click to predict properties on the Chemicalize site


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