ChemSpider 2D Image | (2S,2'E,4'Z,8'R,9'S,11'R,13'R,18'R,22'Z)-27',28'-Dihydroxy-9',15'-dimethyl-6'H,21'H-spiro[oxirane-2,10'-[7,12,20,26,29]pentaoxahexacyclo[21.5.2.1~8,11~.0~1,25~.0~9,18~.0~13,18~]hentriaconta[2,4,14,22] tetraene]-6',21'-dione | C29H34O10

(2S,2'E,4'Z,8'R,9'S,11'R,13'R,18'R,22'Z)-27',28'-Dihydroxy-9',15'-dimethyl-6'H,21'H-spiro[oxirane-2,10'-[7,12,20,26,29]pentaoxahexacyclo[21.5.2.18,11.01,25.09,18.013,18]hentriaconta[2,4,14,22] tetraene]-6',21'-dione

  • Molecular FormulaC29H34O10
  • Average mass542.574 Da
  • Monoisotopic mass542.215210 Da
  • ChemSpider ID22912729

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 10 defined stereocentres

More details:

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

(2S,2'E,4'Z,8'R,9'S,11'R,13'R,18'R,22'Z)-27',28'-Dihydroxy-9',15'-dimethyl-6'H,21'H-spiro[oxirane-2,10'-[7,12,20,26,29]pentaoxahexacyclo[21.5.2.18,11.01,25.09,18.013,18]hentriaconta[2,4,14,22] tetraene]-6',21'-dione [ACD/IUPAC Name]
(4Z,8R,9S,10S,11R,13R,18R,22Z)-27,28-dihydroxy-9,15-dimethylspiro[7,12,20,26,29-pentaoxahexacyclo[21.5.2.18,11.01,25.09,18.013,18]hentriaconta-2,4,14,22-tetraene-10,2'-oxirane]-6,21-dione
102852-48-2 [RN]
Roritoxin A

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

Density: 1.5±0.1 g/cm3
Boiling Point: 838.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 138.6±6.0 kJ/mol
Flash Point: 280.3±27.8 °C
Index of Refraction: 1.641
Molar Refractivity: 134.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 2
ACD/LogP: 1.16
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.95
ACD/KOC (pH 5.5): 56.03
ACD/LogD (pH 7.4): 0.68
ACD/BCF (pH 7.4): 1.95
ACD/KOC (pH 7.4): 56.03
Polar Surface Area: 133 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 66.4±5.0 dyne/cm
Molar Volume: 374.0±5.0 cm3

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