ChemSpider 2D Image | Cimigenol-3-one | C30H46O5

Cimigenol-3-one

  • Molecular FormulaC30H46O5
  • Average mass486.683 Da
  • Monoisotopic mass486.334534 Da
  • ChemSpider ID34998199

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(1S,2R,3S,4R,7R,12R,14S,17R,18R,19R,21R,22S)-2-Hydroxy-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-9-on [German] [ACD/IUPAC Name]
(1S,2R,3S,4R,7R,12R,14S,17R,18R,19R,21R,22S)-2-Hydroxy-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-9-one [ACD/IUPAC Name]
(1S,2R,3S,4R,7R,12R,14S,17R,18R,19R,21R,22S)-2-Hydroxy-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]tétracosan-9-one [French] [ACD/IUPAC Name]
10,12a-Epoxy-2H,5H-cyclopropa[1',8'a]naphth[2',1':4,5]indeno[2,1-b]oxepin-2(1H)-one, hexadecahydro-13-hydroxy-11-(1-hydroxy-1-methylethyl)-1,1,7a,8,13a-pentamethyl-, (4aR,5aS,7aR,7bR,8R,10R,11S,12aS,1 3R,13aS,13bR,15aR)- [ACD/Index Name]
31222-32-9 [RN]
Cimigenol-3-one
(1S,2R,3S,4R,7R,12R,14S,17R,18R,19R,21R,22S)-2-Hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-one
Cimigenone
MFCD09752782

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

Density: 1.2±0.1 g/cm3
Boiling Point: 609.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 103.8±6.0 kJ/mol
Flash Point: 194.7±25.0 °C
Index of Refraction: 1.584
Molar Refractivity: 133.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 620.38
ACD/KOC (pH 5.5): 3472.04
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 620.38
ACD/KOC (pH 7.4): 3472.04
Polar Surface Area: 76 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 51.1±5.0 dyne/cm
Molar Volume: 398.3±5.0 cm3

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