ChemSpider 2D Image | (1S,2R,8R,17S,19R)-12-Hydroxy-16-methoxy-8,21,21-trimethyl-5,19-bis(3-methyl-2-buten-1-yl)-8-(4-methyl-3-penten-1-yl)-3,7,20-trioxahexacyclo[15.4.1.0~2,15~.0~2,19~.0~4,13~.0~6,11~]docosa-4(13),5,9,11, 15-pentaene-14,18-dione | C39H48O7

(1S,2R,8R,17S,19R)-12-Hydroxy-16-methoxy-8,21,21-trimethyl-5,19-bis(3-methyl-2-buten-1-yl)-8-(4-methyl-3-penten-1-yl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11, 15-pentaene-14,18-dione

  • Molecular FormulaC39H48O7
  • Average mass628.794 Da
  • Monoisotopic mass628.340027 Da
  • ChemSpider ID129181565

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,2R,8R,17S,19R)-12-Hydroxy-16-methoxy-8,21,21-trimethyl-5,19-bis(3-methyl-2-buten-1-yl)-8-(4-methyl-3-penten-1-yl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11, 15-pentaen-14,18-dion [German] [ACD/IUPAC Name]
(1S,2R,8R,17S,19R)-12-Hydroxy-16-methoxy-8,21,21-trimethyl-5,19-bis(3-methyl-2-buten-1-yl)-8-(4-methyl-3-penten-1-yl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11, 15-pentaene-14,18-dione [ACD/IUPAC Name]
(1S,2R,8R,17S,19R)-12-Hydroxy-16-méthoxy-8,21,21-triméthyl-5,19-bis(3-méthyl-2-butén-1-yl)-8-(4-méthyl-3-pentén-1-yl)-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11, 15-pentaène-14,18-dione [French] [ACD/IUPAC Name]
1,5-Methano-1H,7H,11H-furo[3,4-g]pyrano[3,2-b]xanthene-7,15-dione, 3,3a,4,5-tetrahydro-8-hydroxy-6-methoxy-3,3,11-trimethyl-1,13-bis(3-methyl-2-buten-1-yl)-11-(4-methyl-3-penten-1-yl)-, (1R,3aS,5S,11R ,14aR)- [ACD/Index 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: 764.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.2±3.0 kJ/mol
Flash Point: 233.4±26.4 °C
Index of Refraction: 1.604
Molar Refractivity: 176.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 12.35
ACD/LogD (pH 5.5): 10.74
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 9.93
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2497520.75
Polar Surface Area: 91 Å2
Polarizability: 69.9±0.5 10-24cm3
Surface Tension: 52.2±5.0 dyne/cm
Molar Volume: 512.9±5.0 cm3

Click to predict properties on the Chemicalize site


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