ChemSpider 2D Image | cimilactone B | C33H48O9

cimilactone B

  • Molecular FormulaC33H48O9
  • Average mass588.729 Da
  • Monoisotopic mass588.329834 Da
  • ChemSpider ID9299914

  • defined stereocentres - 14 of 14 defined stereocentres

More details:

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

(2S,4aR,5aS,7R,7aR,7bR,8R,11aS,12aS,14aR)-1,1,7a,8,12a-Pentamethyl-10-oxo-2-(β-D-xylopyranosyloxy)-1,2,3,4,6,7,7a,7b,8,9,10,11a,12,12a,14,14a-hexadecahydrocyclopropa[1',8a']naphtho[2',1':4,5]indeno [2,1-b]pyran-7-yl acetate [ACD/IUPAC Name]
(2S,4aR,5aS,7R,7aR,7bR,8R,11aS,12aS,14aR)-1,1,7a,8,12a-Pentamethyl-10-oxo-2-(β-D-xylopyranosyloxy)-1,2,3,4,6,7,7a,7b,8,9,10,11a,12,12a,14,14a-hexadecahydrocyclopropa[1',8a']naphtho[2',1':4,5]indeno [2,1-b]pyran-7-yl-acetat [German] [ACD/IUPAC Name]
5H-Cyclopropa[1',8'a]naphth[2',1':4,5]indeno[2,1-b]pyran-10(2H)-one, 7-(acetyloxy)-1,3,4,6,7,7a,7b,8,9,11a,12,12a,14,14a-tetradecahydro-1,1,7a,8,12a-pentamethyl-2-(β-D-xylopyranosyloxy)-, (2S,4aR,5 aS,7R,7aR,7bR,8R,11aS,12aS,14aR)- [ACD/Index Name]
Acétate de (2S,4aR,5aS,7R,7aR,7bR,8R,11aS,12aS,14aR)-1,1,7a,8,12a-pentaméthyl-10-oxo-2-(β-D-xylopyranosyloxy)-1,2,3,4,6,7,7a,7b,8,9,10,11a,12,12a,14,14a-hexadécahydrocyclopropa[1',8a']naphto[2',1': 4,5]indéno[2,1-b]pyran-7-yle [French] [ACD/IUPAC Name]
cimilactone B

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

Density: 1.3±0.1 g/cm3
Boiling Point: 718.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.3 mmHg at 25°C
Enthalpy of Vaporization: 120.0±6.0 kJ/mol
Flash Point: 225.9±26.4 °C
Index of Refraction: 1.596
Molar Refractivity: 151.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 4.60
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 728.20
ACD/KOC (pH 5.5): 3894.04
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 728.20
ACD/KOC (pH 7.4): 3894.02
Polar Surface Area: 132 Å2
Polarizability: 60.2±0.5 10-24cm3
Surface Tension: 58.2±5.0 dyne/cm
Molar Volume: 446.5±5.0 cm3

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