ChemSpider 2D Image | (1R,7R,9R,10S,12S,14E,16S,19R,20R,21S,22R)-3,9,21-Trihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.1~6,9~.0~2,7~]tetracosa-2,5,14-trien-4-one | C29H44O6

(1R,7R,9R,10S,12S,14E,16S,19R,20R,21S,22R)-3,9,21-Trihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2,5,14-trien-4-one

  • Molecular FormulaC29H44O6
  • Average mass488.656 Da
  • Monoisotopic mass488.313782 Da
  • ChemSpider ID35035001

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1R,7R,9R,10S,12S,14E,16S,19R,20R,21S,22R)-3,9,21-Trihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2,5,14-trien-4-on [German] [ACD/IUPAC Name]
(1R,7R,9R,10S,12S,14E,16S,19R,20R,21S,22R)-3,9,21-Trihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2,5,14-trien-4-one [ACD/IUPAC Name]
(1R,7R,9R,10S,12S,14E,16S,19R,20R,21S,22R)-3,9,21-Trihydroxy-5,10,12,14,16,20,22-heptaméthyl-23,24-dioxatétracyclo[17.3.1.16,9.02,7]tétracosa-2,5,14-trién-4-one [French] [ACD/IUPAC Name]
(5r,6r,7s,8r,9r,12s,13e,16s,18s,19r,20ar)-4,7,19-Trihydroxy-2,6,8,12,14,16,18-Heptamethyl-6,7,8,9,10,11,12,15,16,17,18,19,20,20a-Tetradecahydro-1,19:5,9-Diepoxybenzo[18]annulen-3(5h)-One
1,19:5,9-Diepoxybenzocyclooctadecen-3(5H)-one, 6,7,8,9,10,11,12,15,16,17,18,19,20,20a-tetradecahydro-4,7,19-trihydroxy-2,6,8,12,14,16,18-heptamethyl-, (5R,6R,7S,8R,9R,12S,13E,16S,18S,19R,20aR)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 659.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 111.2±6.0 kJ/mol
Flash Point: 212.1±25.0 °C
Index of Refraction: 1.565
Molar Refractivity: 134.8±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.07
ACD/LogD (pH 5.5): 5.55
ACD/BCF (pH 5.5): 9711.40
ACD/KOC (pH 5.5): 24859.21
ACD/LogD (pH 7.4): 5.50
ACD/BCF (pH 7.4): 8622.83
ACD/KOC (pH 7.4): 22072.67
Polar Surface Area: 96 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 48.6±5.0 dyne/cm
Molar Volume: 413.9±5.0 cm3

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