ChemSpider 2D Image | hemicalyculin A | C36H55N2O10P

hemicalyculin A

  • Molecular FormulaC36H55N2O10P
  • Average mass706.803 Da
  • Monoisotopic mass706.359436 Da
  • ChemSpider ID10263633

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(2R,3R,5S,7S,8S,9R)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13Z)-14-Cyan-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-7,9,11,13-tetradecatetraen-1-yl]-7-[(2E)-3-cyan-2-propen-1-yl]-9-hydroxy-4,4,8-trimethyl-1, 6-dioxaspiro[4.5]dec-3-yldihydrogenphosphat [German] [ACD/IUPAC Name]
(2R,3R,5S,7S,8S,9R)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13Z)-14-Cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyl-7,9,11,13-tetradecatetraen-1-yl]-7-[(2E)-3-cyano-2-propen-1-yl]-9-hydroxy-4,4,8-trimethyl- 1,6-dioxaspiro[4.5]dec-3-yl dihydrogen phosphate [ACD/IUPAC Name]
Dihydrogénophosphate de (2R,3R,5S,7S,8S,9R)-2-[(1S,3S,4S,5R,6R,7E,9E,11E,13Z)-14-cyano-3,5-dihydroxy-1-méthoxy-4,6,8,9,13-pentaméthyl-7,9,11,13-tétradécatétraén-1-yl]-7-[(2E)-3-cyano-2-propén-1-yl]-9- hydroxy-4,4,8-triméthyl-1,6-dioxaspiro[4.5]déc-3-yle [French] [ACD/IUPAC Name]
hemicalyculin A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 888.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 146.6±6.0 kJ/mol
Flash Point: 490.9±37.1 °C
Index of Refraction: 1.557
Molar Refractivity: 184.6±0.4 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 2.68
ACD/LogD (pH 5.5): -1.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 213 Å2
Polarizability: 73.2±0.5 10-24cm3
Surface Tension: 56.1±5.0 dyne/cm
Molar Volume: 573.3±5.0 cm3

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