ChemSpider 2D Image | triptohypol B | C30H40O5

triptohypol B

  • Molecular FormulaC30H40O5
  • Average mass480.636 Da
  • Monoisotopic mass480.287567 Da
  • ChemSpider ID58163541

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2R,4aS,6aS,12bR,14aS,14bR)-11-Hydroxy-10-methoxy-2,4a,6a,9,12b,14a-hexamethyl-8-oxo-1,2,3,4,4a,5,6,6a,8,12b,13,14,14a,14b-tetradecahydro-2-picencarbonsäure [German] [ACD/IUPAC Name]
(2R,4aS,6aS,12bR,14aS,14bR)-11-Hydroxy-10-methoxy-2,4a,6a,9,12b,14a-hexamethyl-8-oxo-1,2,3,4,4a,5,6,6a,8,12b,13,14,14a,14b-tetradecahydro-2-picenecarboxylic acid [ACD/IUPAC Name]
198129-84-9 [RN]
2-Picenecarboxylic acid, 1,2,3,4,4a,5,6,6a,8,12b,13,14,14a,14b-tetradecahydro-11-hydroxy-10-methoxy-2,4a,6a,9,12b,14a-hexamethyl-8-oxo-, (2R,4aS,6aS,12bR,14aS,14bR)- [ACD/Index Name]
Acide (2R,4aS,6aS,12bR,14aS,14bR)-11-hydroxy-10-méthoxy-2,4a,6a,9,12b,14a-hexaméthyl-8-oxo-1,2,3,4,4a,5,6,6a,8,12b,13,14,14a,14b-tétradécahydro-2-picènecarboxylique [French] [ACD/IUPAC Name]
triptohypol B
(-)-Triptohypol B
(2R,4aS,6aS,12bR,14aS,14bR)-11-hydroxy-10-methoxy-2,4a,6a,9,12b,14a-hexamethyl-8-oxo-1,2,3,4,4a,5,6,6a,8,12b,13,14,14a,14b-tetradecahydropicene-2-carboxylic acid

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

Density: 1.2±0.1 g/cm3
Boiling Point: 642.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.6±3.0 kJ/mol
Flash Point: 207.4±25.0 °C
Index of Refraction: 1.598
Molar Refractivity: 134.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.11
ACD/LogD (pH 5.5): 6.13
ACD/BCF (pH 5.5): 17251.92
ACD/KOC (pH 5.5): 22261.71
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 225.39
ACD/KOC (pH 7.4): 290.84
Polar Surface Area: 84 Å2
Polarizability: 53.3±0.5 10-24cm3
Surface Tension: 53.9±5.0 dyne/cm
Molar Volume: 394.2±5.0 cm3

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