ChemSpider 2D Image | (1'R,2R,3'S,4S,5'S,7'S,8'R,10'R,14'R,16'S,19'S,21'S,22'S,26'S)-8'-(Hydroxymethyl)-4,8',19',21'-tetramethyl-3H,12'H,20'H-spiro[furan-2,23'-[4,9,13,24,25]pentaoxaoctacyclo[14.8.1.1~1,19~.0~3,5~.0~3,16~. 0~7,14~.0~10,14~.0~22,26~]hexacosane]-2',5,12',20'(4H)-tetrone | C29H34O11

(1'R,2R,3'S,4S,5'S,7'S,8'R,10'R,14'R,16'S,19'S,21'S,22'S,26'S)-8'-(Hydroxymethyl)-4,8',19',21'-tetramethyl-3H,12'H,20'H-spiro[furan-2,23'-[4,9,13,24,25]pentaoxaoctacyclo[14.8.1.11,19.03,5.03,16. 07,14.010,14.022,26]hexacosane]-2',5,12',20'(4H)-tetrone

  • Molecular FormulaC29H34O11
  • Average mass558.574 Da
  • Monoisotopic mass558.210083 Da
  • ChemSpider ID24679766

  • defined stereocentres - 14 of 14 defined stereocentres

More details:

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

(1'R,2R,3'S,4S,5'S,7'S,8'R,10'R,14'R,16'S,19'S,21'S,22'S,26'S)-8'-(Hydroxymethyl)-4,8',19',21'-tetramethyl-3H,12'H,20'H-spiro[furan-2,23'-[4,9,13,24,25]pentaoxaoctacyclo[14.8.1.11,19.03,5.03,16. 07,14.010,14.022,26]hexacosane]-2',5,12',20'(4H)-tetrone [ACD/IUPAC Name]
SCHIGRANDILACTONE B

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.640
Molar Refractivity: 130.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 0.66
ACD/LogD (pH 5.5): 0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 27.73
ACD/LogD (pH 7.4): 0.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 27.73
Polar Surface Area: 147 Å2
Polarizability: 51.7±0.5 10-24cm3
Surface Tension: 70.1±5.0 dyne/cm
Molar Volume: 361.5±5.0 cm3

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