ChemSpider 2D Image | (1S,5R,6R,13R,14S,15R,17R,18S)-13,17-Diacetoxy-6-(3-furyl)-9-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0~2,11~.0~5,10~.0~13,17~]octadeca-2(11),9-dien-14-yl (2E)-2 -methyl-2-butenoate | C36H42O12

(1S,5R,6R,13R,14S,15R,17R,18S)-13,17-Diacetoxy-6-(3-furyl)-9-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-14-yl (2E)-2 -methyl-2-butenoate

  • Molecular FormulaC36H42O12
  • Average mass666.711 Da
  • Monoisotopic mass666.267639 Da
  • ChemSpider ID103882043

  • 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,5R,6R,13R,14S,15R,17R,18S)-13,17-Diacetoxy-6-(3-furyl)-9-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-14-yl (2E)-2
 -methyl-2-butenoate [ACD/IUPAC Name]
(1S,5R,6R,13R,14S,15R,17R,18S)-13,17-Diacetoxy-6-(3-furyl)-9-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octadeca-2(11),9-dien-14-yl-(2E)-2
 -methyl-2-butenoat [German] [ACD/IUPAC Name]
(2E)-2-Méthyl-2-buténoate de (1S,5R,6R,13R,14S,15R,17R,18S)-13,17-diacétoxy-6-(3-furyl)-9-hydroxy-18-(2-méthoxy-2-oxoéthyl)-1,5,15-triméthyl-8-oxo-7-oxapentacyclo[13.2.1.02,11.05,10.013,17]octad éca-2(11),9-dién-14-yle [French] [ACD/IUPAC Name]
1266672-68-7 [RN]
6,8-Methanocyclopenta[5,6]naphtho[2,1-c]pyran-9-acetic acid, 6,6a-bis(acetyloxy)-1-(3-furanyl)-1,3,5,6,6a,7,8,9,9a,10,11,11a-dodecahydro-4-hydroxy-8,9a,11a-trimethyl-12-[[(2E)-2-methyl-1-oxo-2-buten-1 -yl]oxy]-3-oxo-, methyl ester, (1R,6R,6aR,8R,9S,9aS,11aR,12S)- [ACD/Index Name]
7,9-Methanocyclopenta[6,7]naphtho[2,1-c]pyran-12-acetic acid, 7a,10a-bis(acetyloxy)-4-(3-furanyl)-2,4,4a,5,6,7,7a,8,9,10,10a,11-dodecahydro-1-hydroxy-4a,7,9-trimethyl-10-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-2-oxo-, methyl ester, (4R,4aR,7S,7aR,9R,10S,10aR,12S)-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 721.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.6±3.0 kJ/mol
Flash Point: 389.8±32.9 °C
Index of Refraction: 1.592
Molar Refractivity: 166.6±0.4 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 4.45
ACD/LogD (pH 5.5): 4.84
ACD/BCF (pH 5.5): 2834.90
ACD/KOC (pH 5.5): 10301.28
ACD/LogD (pH 7.4): 4.84
ACD/BCF (pH 7.4): 2781.30
ACD/KOC (pH 7.4): 10106.53
Polar Surface Area: 165 Å2
Polarizability: 66.0±0.5 10-24cm3
Surface Tension: 57.9±5.0 dyne/cm
Molar Volume: 492.2±5.0 cm3

Click to predict properties on the Chemicalize site


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