ChemSpider 2D Image | (1'S,2S,2'R,3S,7'R,10'R,12'S)-3,12'-Dihydroxy-5',7',11',11'-tetramethyl-6-(3-pyridinyl)-3H,4H-spiro[furo[3,2-c]pyran-2,6'-[13]oxatetracyclo[10.2.2.0~1,10~.0~2,7~]hexadec[4]en]-4-one | C30H35NO6

(1'S,2S,2'R,3S,7'R,10'R,12'S)-3,12'-Dihydroxy-5',7',11',11'-tetramethyl-6-(3-pyridinyl)-3H,4H-spiro[furo[3,2-c]pyran-2,6'-[13]oxatetracyclo[10.2.2.01,10.02,7]hexadec[4]en]-4-one

  • Molecular FormulaC30H35NO6
  • Average mass505.602 Da
  • Monoisotopic mass505.246429 Da
  • ChemSpider ID9071696

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1'S,2S,2'R,3S,7'R,10'R,12'S)-3,12'-Dihydroxy-5',7',11',11'-tetramethyl-6-(3-pyridinyl)-3H,4H-spiro[furo[3,2-c]pyran-2,6'-[13]oxatetracyclo[10.2.2.01,10.02,7]hexadec[4]en]-4-one [ACD/IUPAC Name]
DECATURIN B
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL517512/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 707.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.6±3.0 kJ/mol
Flash Point: 381.5±32.9 °C
Index of Refraction: 1.652
Molar Refractivity: 135.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 4.15
ACD/BCF (pH 5.5): 783.35
ACD/KOC (pH 5.5): 3802.98
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 1019.24
ACD/KOC (pH 7.4): 4948.20
Polar Surface Area: 98 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 64.2±5.0 dyne/cm
Molar Volume: 370.0±5.0 cm3

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