ChemSpider 2D Image | (1S,3R,7R,10S,15S,17S,18R,21R,22S,23S,25S,29S)-18-Hydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.1~15,22~.0~1,13~.0~3,7~.0~3,10~.0~17,21~.0~25,29~]nonacos-12-ene-5,14,19,24-te trone | C29H34O10

(1S,3R,7R,10S,15S,17S,18R,21R,22S,23S,25S,29S)-18-Hydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-te trone

  • Molecular FormulaC29H34O10
  • Average mass542.574 Da
  • Monoisotopic mass542.215210 Da
  • ChemSpider ID9824332

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(1S,3R,7R,10S,15S,17S,18R,21R,22S,23S,25S,29S)-18-Hydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-en-5,14,19,24-tet ;ron [German] [ACD/IUPAC Name]
(1S,3R,7R,10S,15S,17S,18R,21R,22S,23S,25S,29S)-18-Hydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ene-5,14,19,24-te ;trone [ACD/IUPAC Name]
(1S,3R,7R,10S,15S,17S,18R,21R,22S,23S,25S,29S)-18-Hydroxy-9,9,18,23,25-pentaméthyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-12-ène-5,14,19,24-té ;trone [French] [ACD/IUPAC Name]
2H,8H-7a,16a-Epoxy-10H-3,9,12,17-tetraoxacyclopent[3',3a']azuleno[6',5':5,6]cyclooct[1,2,3-cd]-as-indacene-2,5,10,16(1H,13H)-tetrone, 3a,3b,4,5a,6,7,11,11a,13a,14,16b,17a-dodecahydro-1-hydroxy-1,4,5a, 13,13-pentamethyl-, (1R,3aR,3bS,4S,5aS,7aS,8aR,11aR,13aS,16aS,16bS,17aS)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 795.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.3 mmHg at 25°C
Enthalpy of Vaporization: 131.8±6.0 kJ/mol
Flash Point: 266.5±26.4 °C
Index of Refraction: 1.628
Molar Refractivity: 130.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 2
ACD/LogP: 2.05
ACD/LogD (pH 5.5): 1.94
ACD/BCF (pH 5.5): 17.67
ACD/KOC (pH 5.5): 271.88
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 17.67
ACD/KOC (pH 7.4): 271.87
Polar Surface Area: 135 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 65.0±5.0 dyne/cm
Molar Volume: 367.1±5.0 cm3

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