ChemSpider 2D Image | Petasitenine | C19H27NO7

Petasitenine

  • Molecular FormulaC19H27NO7
  • Average mass381.420 Da
  • Monoisotopic mass381.178741 Da
  • ChemSpider ID4445055

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

Fukinotoxin (neutral)
(1R,3'R,4R,6R,7R,11Z)-7-Hydroxy-3',6,7,14-tetramethyl-8H,17H-spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione [ACD/IUPAC Name]
Petasitenine
Spiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione, 7-hydroxy-3',6,7,14-tetramethyl-, (1R,3'R,4R,6R,7R,11Z)- [ACD/Index Name]
(1R,3'R,4R,6R,7R,11Z)-7-hydroxy-3',6,7,14-tetramethyl-2,9-dioxa-14-azaspiro[bicyclo[9.5.1]heptadecane-4,2'-oxiran]-11-ene-3,8,17-trione
4,8-Secosenecionan-8,11,16-trione, 15,20-epoxy-15,20-dihydro-12-hydroxy-4-methyl-, (15β,20R)-
60409-50-9 [RN]
Fukinotoxin
Fukinotoxin (van)
Petasitenine (neutral)
More...

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

737TK4X375 [DBID]
C10359 [DBID]
CCRIS 5781 [DBID]
UNII:737TK4X375 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 614.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.6±6.0 kJ/mol
Flash Point: 325.6±31.5 °C
Index of Refraction: 1.557
Molar Refractivity: 94.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.56
ACD/LogD (pH 5.5): -0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.53
ACD/LogD (pH 7.4): 0.58
ACD/BCF (pH 7.4): 1.58
ACD/KOC (pH 7.4): 46.55
Polar Surface Area: 106 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 53.2±5.0 dyne/cm
Molar Volume: 293.5±5.0 cm3

Click to predict properties on the Chemicalize site


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