ChemSpider 2D Image | (3S,6R,9S,12S,14E,16R,18S)-6-(4-Hydroxy-3-iodobenzyl)-3,7,9,12,14,16,18-heptamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone | C28H40IN3O6

(3S,6R,9S,12S,14E,16R,18S)-6-(4-Hydroxy-3-iodobenzyl)-3,7,9,12,14,16,18-heptamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone

  • Molecular FormulaC28H40IN3O6
  • Average mass641.538 Da
  • Monoisotopic mass641.196167 Da
  • ChemSpider ID9988942
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(3S,6R,9S,12S,14E,16R,18S)-6-(4-Hydroxy-3-iodbenzyl)-3,7,9,12,14,16,18-heptamethyl-1-oxa-4,7,10-triazacyclooctadec-14-en-2,5,8,11-tetron [German] [ACD/IUPAC Name]
(3S,6R,9S,12S,14E,16R,18S)-6-(4-Hydroxy-3-iodobenzyl)-3,7,9,12,14,16,18-heptamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone [ACD/IUPAC Name]
(3S,6R,9S,12S,14E,16R,18S)-6-(4-Hydroxy-3-iodobenzyl)-3,7,9,12,14,16,18-heptaméthyl-1-oxa-4,7,10-triazacyclooctadéc-14-ène-2,5,8,11-tétrone [French] [ACD/IUPAC Name]
1-Oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone, 6-[(4-hydroxy-3-iodophenyl)methyl]-3,7,9,12,14,16,18-heptamethyl-, (3S,6R,9S,12S,14E,16R,18S)- [ACD/Index Name]
108675-63-4 [RN]
geodiamolide A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 808.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 121.6±3.0 kJ/mol
Flash Point: 442.9±34.3 °C
Index of Refraction: 1.514
Molar Refractivity: 153.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 74.64
ACD/KOC (pH 5.5): 762.32
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 68.76
ACD/KOC (pH 7.4): 702.33
Polar Surface Area: 125 Å2
Polarizability: 60.8±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 509.5±3.0 cm3

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