ChemSpider 2D Image | (1S,3R,7R,10S,12S,13R,15S,17R,18S,21R,25S,29S)-12-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-22-ene-5,14,19,24-te trone | C29H34O10

(1S,3R,7R,10S,12S,13R,15S,17R,18S,21R,25S,29S)-12-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-22-ene-5,14,19,24-te trone

  • Molecular FormulaC29H34O10
  • Average mass542.574 Da
  • Monoisotopic mass542.215210 Da
  • ChemSpider ID9694327

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(1S,3R,7R,10S,12S,13R,15S,17R,18S,21R,25S,29S)-12-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-22-en-5,14,19,24-tet ;ron [German] [ACD/IUPAC Name]
(1S,3R,7R,10S,12S,13R,15S,17R,18S,21R,25S,29S)-12-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-22-ene-5,14,19,24-te ;trone [ACD/IUPAC Name]
(1S,3R,7R,10S,12S,13R,15S,17R,18S,21R,25S,29S)-12-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-22-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,5a,6,7,11,11a,13a,14,15,15a,16b,17a-dodecahydro-15-hydroxy-1,4, 5a,13,13-pentamethyl-, (1S,3aR,5aS,7aS,8aR,11aR,13aS,15S,15aR,16aS,16bS,17aR)- [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: 817.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 135.3±6.0 kJ/mol
Flash Point: 274.3±27.8 °C
Index of Refraction: 1.626
Molar Refractivity: 130.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 2
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.69
ACD/KOC (pH 5.5): 283.00
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.69
ACD/KOC (pH 7.4): 283.00
Polar Surface Area: 135 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 64.5±5.0 dyne/cm
Molar Volume: 367.2±5.0 cm3

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