ChemSpider 2D Image | (2Z)-4-[(1S,2R,16R,18S)-11-Hydroxy-8-(2-hydroxy-2-propanyl)-20,20-dimethyl-5-(3-methyl-2-buten-1-yl)-13,17-dioxo-3,7,19-trioxahexacyclo[14.4.1.0~2,14~.0~2,18~.0~4,12~.0~6,10~]henicosa-4(12),5,10,14-te traen-18-yl]-2-methyl-2-butenoic acid | C33H38O9

(2Z)-4-[(1S,2R,16R,18S)-11-Hydroxy-8-(2-hydroxy-2-propanyl)-20,20-dimethyl-5-(3-methyl-2-buten-1-yl)-13,17-dioxo-3,7,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.06,10]henicosa-4(12),5,10,14-te traen-18-yl]-2-methyl-2-butenoic acid

  • Molecular FormulaC33H38O9
  • Average mass578.649 Da
  • Monoisotopic mass578.251587 Da
  • ChemSpider ID8826217

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(2Z)-4-[(1S,2R,16R,18S)-11-Hydroxy-8-(2-hydroxy-2-propanyl)-20,20-dimethyl-5-(3-methyl-2-buten-1-yl)-13,17-dioxo-3,7,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.06,10]henicosa-4(12),5,10,14-te traen-18-yl]-2-methyl-2-butenoic acid [ACD/IUPAC Name]
(2Z)-4-[(1S,2R,16R,18S)-11-Hydroxy-8-(2-hydroxy-2-propanyl)-20,20-dimethyl-5-(3-methyl-2-buten-1-yl)-13,17-dioxo-3,7,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.06,10]henicosa-4(12),5,10,14-te traen-18-yl]-2-methyl-2-butensäure [German] [ACD/IUPAC Name]
2-Butenoic acid, 4-[(1S,3aS,5R,13aR)-3a,4,5,7,9,10-hexahydro-8-hydroxy-10-(1-hydroxy-1-methylethyl)-3,3-dimethyl-12-(3-methyl-2-buten-1-yl)-7,14-dioxo-1,5-methano-1H,3H-difuro[3,2-b:3',4'-g]xanthen-1- yl]-2-methyl-, (2Z)- [ACD/Index Name]
Acide (2Z)-4-[(1S,2R,16R,18S)-11-hydroxy-8-(2-hydroxy-2-propanyl)-20,20-diméthyl-5-(3-méthyl-2-butén-1-yl)-13,17-dioxo-3,7,19-trioxahexacyclo[14.4.1.02,14.02,18.04,12.06,10]hénicosa-4(12),5,10 ,14-tétraén-18-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: 1.4±0.1 g/cm3
Boiling Point: 814.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.1±3.0 kJ/mol
Flash Point: 263.0±27.8 °C
Index of Refraction: 1.644
Molar Refractivity: 150.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 5.72
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 797.50
ACD/KOC (pH 5.5): 2190.36
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 4.81
ACD/KOC (pH 7.4): 13.20
Polar Surface Area: 140 Å2
Polarizability: 59.8±0.5 10-24cm3
Surface Tension: 66.3±5.0 dyne/cm
Molar Volume: 416.2±5.0 cm3

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