ChemSpider 2D Image | (2S,3'R,8'R,12'Z,17'R,18'Z,20'Z,24'R,25'S)-17'-[(1R)-1-Hydroxyethyl]-5',13',25'-trimethyl-11'H,22'H-spiro[oxirane-2,26'-[2,10,16,23]tetraoxatetracyclo[22.2.1.0~3,8~.0~8,25~]heptacosa[4,12,18,20]tetrae
ne]-11',22'-dione | C29H38O8

(2S,3'R,8'R,12'Z,17'R,18'Z,20'Z,24'R,25'S)-17'-[(1R)-1-Hydroxyethyl]-5',13',25'-trimethyl-11'H,22'H-spiro[oxirane-2,26'-[2,10,16,23]tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa[4,12,18,20]tetrae ne]-11',22'-dione

  • Molecular FormulaC29H38O8
  • Average mass514.607 Da
  • Monoisotopic mass514.256653 Da
  • ChemSpider ID4941917
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 8 defined stereocentres


More details:






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

(2S,3'R,8'R,12'Z,17'R,18'Z,20'Z,24'R,25'S)-17'-[(1R)-1-Hydroxyethyl]-5',13',25'-trimethyl-11'H,22'H-spiro[oxirane-2,26'-[2,10,16,23]tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa[4,12,18,20]tetrae ne]-11',22'-dione [ACD/IUPAC Name]
roridin E
Roridine E
Verrucarin A, 2',3'-didehydro-7'-deoxo-2'-deoxy-7'-((1R)-1-hydroxyethyl)-, (2'E,7'R)-
Verrucarin A, 2',3'-didehydro-7'-deoxo-2'-deoxy-7'-(1-hydroxyethyl)-, (2'E,7'R(R))-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 740.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.5 mmHg at 25°C
Enthalpy of Vaporization: 123.3±6.0 kJ/mol
Flash Point: 243.5±26.4 °C
Index of Refraction: 1.581
Molar Refractivity: 135.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 2.14
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 42.19
ACD/KOC (pH 5.5): 506.88
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 42.19
ACD/KOC (pH 7.4): 506.88
Polar Surface Area: 104 Å2
Polarizability: 53.8±0.5 10-24cm3
Surface Tension: 52.2±5.0 dyne/cm
Molar Volume: 407.4±5.0 cm3

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