ChemSpider 2D Image | (5S)-5-[(2R,4aS,6R,8aR)-6-{(5S)-5-Hydroxy-5-[(2R,5R)-5-(2-hydroxy-2-propanyl)-2-methyltetrahydro-2-furanyl]-1-penten-2-yl}-4a-methyloctahydropyrano[3,2-b]pyran-2-yl]-5-methyldihydro-2(3H)-furanone | C27H44O7

(5S)-5-[(2R,4aS,6R,8aR)-6-{(5S)-5-Hydroxy-5-[(2R,5R)-5-(2-hydroxy-2-propanyl)-2-methyltetrahydro-2-furanyl]-1-penten-2-yl}-4a-methyloctahydropyrano[3,2-b]pyran-2-yl]-5-methyldihydro-2(3H)-furanone

  • Molecular FormulaC27H44O7
  • Average mass480.634 Da
  • Monoisotopic mass480.308716 Da
  • ChemSpider ID23120859

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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(5S)-5-[(2R,4aS,6R,8aR)-6-{(5S)-5-Hydroxy-5-[(2R,5R)-5-(2-hydroxy-2-propanyl)-2-methyltetrahydro-2-furanyl]-1-penten-2-yl}-4a-methyloctahydropyrano[3,2-b]pyran-2-yl]-5-methyldihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
(5S)-5-[(2R,4aS,6R,8aR)-6-{(5S)-5-Hydroxy-5-[(2R,5R)-5-(2-hydroxy-2-propanyl)-2-methyltetrahydro-2-furanyl]-1-penten-2-yl}-4a-methyloctahydropyrano[3,2-b]pyran-2-yl]-5-methyldihydro-2(3H)-furanone [ACD/IUPAC Name]
(5S)-5-[(2R,4aS,6R,8aR)-6-{(5S)-5-Hydroxy-5-[(2R,5R)-5-(2-hydroxy-2-propanyl)-2-méthyltétrahydro-2-furanyl]-1-pentén-2-yl}-4a-méthyloctahydropyrano[3,2-b]pyran-2-yl]-5-méthyldihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
(5S)-5-[(2R,4aS,6R,8aR)-6-{(5S)-5-hydroxy-5-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyltetrahydrofuran-2-yl]pent-1-en-2-yl}-4a-methyloctahydropyrano[3,2-b]pyran-2-yl]-5-methyldihydrofuran-2(3H)-one
2(3H)-Furanone, dihydro-5-methyl-5-[(2R,4aS,6R,8aR)-octahydro-6-[(4S)-4-hydroxy-1-methylene-4-[(2R,5R)-tetrahydro-5-(1-hydroxy-1-methylethyl)-2-methyl-2-furanyl]butyl]-4a-methylpyrano[3,2-b]pyran-2-yl ]-, (5S)- [ACD/Index Name]
2(3H)-furanone, dihydro-5-methyl-5-[(2R,4aS,6R,8aR)-octahydro-6-[(4S)-4-hydroxy-1-methylene-4-[(2R,5R)-tetrahydro-5-(1-hydroxy-1-methylethyl)-2-methyl-2-furanyl]butyl]-4a-methylpyrano[3,2-b]pyran-2-yl]-, (5S)-
5-(6-{4-Hydroxy-4-[5-(1-hydroxy-1-methyl-ethyl)-2-methyl-tetrahydro-furan-2-yl]-1-methylene-butyl}-4a-methyl-octahydro-pyrano[3,2-b]pyran-2-yl)-5-methyl-dihydro-furan-2-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL280918/
lactodehydrothyrsiferol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 627.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.4±6.0 kJ/mol
Flash Point: 202.2±25.0 °C
Index of Refraction: 1.520
Molar Refractivity: 127.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 52.58
ACD/KOC (pH 5.5): 593.40
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 52.58
ACD/KOC (pH 7.4): 593.40
Polar Surface Area: 94 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 419.1±3.0 cm3

Click to predict properties on the Chemicalize site


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