ChemSpider 2D Image | (1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21S,22S)-22-(2-Hydroxy-2-propanyl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0~1,18~.0~3,17~.0~4,14~.0~7,12~.0~12,14~]tetracosane-2,9-diol | C30H48O5

(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21S,22S)-22-(2-Hydroxy-2-propanyl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol

  • Molecular FormulaC30H48O5
  • Average mass488.699 Da
  • Monoisotopic mass488.350189 Da
  • ChemSpider ID26390390

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21S,22S)-22-(2-Hydroxy-2-propanyl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-2,9-diol [German] [ACD/IUPAC Name]
(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21S,22S)-22-(2-Hydroxy-2-propanyl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol [ACD/IUPAC Name]
(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21S,22S)-22-(2-Hydroxy-2-propanyl)-3,8,8,17,19-pentaméthyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tétracosane-2,9-diol [French] [ACD/IUPAC Name]
10,12a-Epoxy-2H,5H-cyclopropa[1',8'a]naphth[2',1':4,5]indeno[2,1-b]oxepin-2,13-diol, heptadecahydro-11-(1-hydroxy-1-methylethyl)-1,1,7a,8,13a-pentamethyl-, (2S,4aR,5aS,7aR,7bR,8R,10S,11S,12aS,13R,13aS ,13bR,15aR)- [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: 610.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.0±6.0 kJ/mol
Flash Point: 323.1±31.5 °C
Index of Refraction: 1.589
Molar Refractivity: 134.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.54
ACD/LogD (pH 5.5): 4.37
ACD/BCF (pH 5.5): 1238.53
ACD/KOC (pH 5.5): 5695.10
ACD/LogD (pH 7.4): 4.37
ACD/BCF (pH 7.4): 1238.53
ACD/KOC (pH 7.4): 5695.10
Polar Surface Area: 79 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 52.5±5.0 dyne/cm
Molar Volume: 399.4±5.0 cm3

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