ChemSpider 2D Image | (2Z)-4-[(1S,2S,8R,17S,19R)-12,16-Dihydroxy-8,21,21-trimethyl-5-(3-methyl-2-buten-1-yl)-8-(4-methyl-3-penten-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 | C38H46O9

(2Z)-4-[(1S,2S,8R,17S,19R)-12,16-Dihydroxy-8,21,21-trimethyl-5-(3-methyl-2-buten-1-yl)-8-(4-methyl-3-penten-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 FormulaC38H46O9
  • Average mass646.766 Da
  • Monoisotopic mass646.314209 Da
  • ChemSpider ID28644952

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(2Z)-4-[(1S,2S,8R,17S,19R)-12,16-Dihydroxy-8,21,21-trimethyl-5-(3-methyl-2-buten-1-yl)-8-(4-methyl-3-penten-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-[(1S,2S,8R,17S,19R)-12,16-Dihydroxy-8,21,21-trimethyl-5-(3-methyl-2-buten-1-yl)-8-(4-methyl-3-penten-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-butensäure [German] [ACD/IUPAC Name]
2-Butenoic acid, 4-[(1R,3aS,5S,11R,14aS)-3a,4,5,6,6a,7-hexahydro-6,8-dihydroxy-3,3,11-trimethyl-13-(3-methyl-2-buten-1-yl)-11-(4-methyl-3-penten-1-yl)-7,15-dioxo-1,5-methano-1H,3H,11H-furo[3,4-g]pyran o[3,2-b]xanthen-1-yl]-2-methyl-, (2Z)- [ACD/Index Name]
Acide (2Z)-4-[(1S,2S,8R,17S,19R)-12,16-dihydroxy-8,21,21-triméthyl-5-(3-méthyl-2-butén-1-yl)-8-(4-méthyl-3-pentén-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-buténoïque [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 827.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.0±3.0 kJ/mol
Flash Point: 256.2±27.8 °C
Index of Refraction: 1.627
Molar Refractivity: 173.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 10.15
ACD/LogD (pH 5.5): 7.76
ACD/BCF (pH 5.5): 270245.16
ACD/KOC (pH 5.5): 140221.42
ACD/LogD (pH 7.4): 5.34
ACD/BCF (pH 7.4): 1017.07
ACD/KOC (pH 7.4): 527.72
Polar Surface Area: 140 Å2
Polarizability: 68.9±0.5 10-24cm3
Surface Tension: 61.6±5.0 dyne/cm
Molar Volume: 490.3±5.0 cm3

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