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Search term: 60597191 (Found by CSID)
ChemSpider 2D Image | thalassospiramide A6 | C55H81N7O13

thalassospiramide A6

  • Molecular FormulaC55H81N7O13
  • Average mass1048.271 Da
  • Monoisotopic mass1047.589233 Da
  • ChemSpider ID60597191

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(2S,6S,7S,10S,13S,17Z)-6-Hydroxy-13-(4-hydroxybenzyl)-N-[(3S,6S,9E,11R)-3-(4-hydroxybenzyl)-6-isopropyl-4,7-dimethyl-2,5,8-trioxo-1-oxa-4,7-diazacyclododec-9-en-11-yl]-7-(hydroxymethyl)-2,10-diisoprop yl-4,9,12,15-tetraoxo-3,8,11,14-tetraazatetracos-17-en-1-amid (non-preferred name) [German] [ACD/IUPAC Name]
(2S,6S,7S,10S,13S,17Z)-6-Hydroxy-13-(4-hydroxybenzyl)-N-[(3S,6S,9E,11R)-3-(4-hydroxybenzyl)-6-isopropyl-4,7-dimethyl-2,5,8-trioxo-1-oxa-4,7-diazacyclododec-9-en-11-yl]-7-(hydroxymethyl)-2,10-diisoprop yl-4,9,12,15-tetraoxo-3,8,11,14-tetraazatetracos-17-en-1-amide (non-preferred name) [ACD/IUPAC Name]
(2S,6S,7S,10S,13S,17Z)-6-Hydroxy-13-(4-hydroxybenzyl)-N-[(3S,6S,9E,11R)-3-(4-hydroxybenzyl)-6-isopropyl-4,7-diméthyl-2,5,8-trioxo-1-oxa-4,7-diazacyclododéc-9-én-11-yl]-7-(hydroxyméthyl)-2,10-diisoprop yl-4,9,12,15-tétraoxo-3,8,11,14-tétraazatétracos-17-én-1-amide (non-preferred name) [French] [ACD/IUPAC Name]
thalassospiramide A6

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1334.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 210.6±3.0 kJ/mol
Flash Point: 760.8±34.3 °C
Index of Refraction: 1.594
Molar Refractivity: 282.9±0.4 cm3
#H bond acceptors: 20
#H bond donors: 9
#Freely Rotating Bonds: 26
#Rule of 5 Violations: 3
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 498.03
ACD/KOC (pH 5.5): 2964.95
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 496.19
ACD/KOC (pH 7.4): 2953.99
Polar Surface Area: 293 Å2
Polarizability: 112.2±0.5 10-24cm3
Surface Tension: 62.4±5.0 dyne/cm
Molar Volume: 834.0±5.0 cm3

Click to predict properties on the Chemicalize site


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