ChemSpider 2D Image | (1S,2S,3E,7R,8S,19S,20S,21S,23E,27E)-7-Hydroxy-20-isopropyl-4,8,16,23,27-pentamethyl-29,31,33-trioxo-32,34-dioxapentacyclo[17.11.2.2~8,12~.0~1,18~.0~2,15~]tetratriaconta-3,11,15,23,27-pentaen-21-yl ac etate | C42H58O8

(1S,2S,3E,7R,8S,19S,20S,21S,23E,27E)-7-Hydroxy-20-isopropyl-4,8,16,23,27-pentamethyl-29,31,33-trioxo-32,34-dioxapentacyclo[17.11.2.28,12.01,18.02,15]tetratriaconta-3,11,15,23,27-pentaen-21-yl ac etate

  • Molecular FormulaC42H58O8
  • Average mass690.905 Da
  • Monoisotopic mass690.413147 Da
  • ChemSpider ID40256908

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(1S,2S,3E,7R,8S,19S,20S,21S,23E,27E)-7-Hydroxy-20-isopropyl-4,8,16,23,27-pentamethyl-29,31,33-trioxo-32,34-dioxapentacyclo[17.11.2.28,12.01,18.02,15]tetratriaconta-3,11,15,23,27-pentaen-21-yl ac etate [ACD/IUPAC Name]
(1S,2S,3E,7R,8S,19S,20S,21S,23E,27E)-7-Hydroxy-20-isopropyl-4,8,16,23,27-pentamethyl-29,31,33-trioxo-32,34-dioxapentacyclo[17.11.2.28,12.01,18.02,15]tetratriaconta-3,11,15,23,27-pentaen-21-yl-ac etat [German] [ACD/IUPAC Name]
4H-6,10:15,26a-Di(epoxymethano)benzo[1,2-a:3,4-a']dicyclotetradecene-25,27,29(26H)-trione, 17-(acetyloxy)-3,5,6,7,8,11,12,14,14a,15,16,17,18,21,22,26b-hexadecahydro-5-hydroxy-2,6,13,19,23-pentamethyl- 16-(1-methylethyl)-, (1E,5R,6S,15S,16S,17S,19E,23E,26aS,26bS)- [ACD/Index Name]
Acétate de (1S,2S,3E,7R,8S,19S,20S,21S,23E,27E)-7-hydroxy-20-isopropyl-4,8,16,23,27-pentaméthyl-29,31,33-trioxo-32,34-dioxapentacyclo[17.11.2.28,12.01,18.02,15]tétratriaconta-3,11,15,23,27-penta
 én-21-yle [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 837.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 138.5±6.0 kJ/mol
Flash Point: 249.4±27.8 °C
Index of Refraction: 1.562
Molar Refractivity: 191.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 8.18
ACD/LogD (pH 5.5): 7.88
ACD/BCF (pH 5.5): 573615.31
ACD/KOC (pH 5.5): 460884.25
ACD/LogD (pH 7.4): 7.88
ACD/BCF (pH 7.4): 573615.31
ACD/KOC (pH 7.4): 460884.25
Polar Surface Area: 116 Å2
Polarizability: 75.9±0.5 10-24cm3
Surface Tension: 48.3±5.0 dyne/cm
Molar Volume: 591.0±5.0 cm3

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