ChemSpider 2D Image | (3S,6R,9S,12S,14E,16R,18S)-3-[(1R)-1-Hydroxyethyl]-6-(4-hydroxy-3-iodobenzyl)-9-(hydroxymethyl)-7,12,14,16,18-pentamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone | C29H42IN3O8

(3S,6R,9S,12S,14E,16R,18S)-3-[(1R)-1-Hydroxyethyl]-6-(4-hydroxy-3-iodobenzyl)-9-(hydroxymethyl)-7,12,14,16,18-pentamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone

  • Molecular FormulaC29H42IN3O8
  • Average mass687.563 Da
  • Monoisotopic mass687.201660 Da
  • ChemSpider ID9774821

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3S,6R,9S,12S,14E,16R,18S)-3-[(1R)-1-Hydroxyethyl]-6-(4-hydroxy-3-iodbenzyl)-9-(hydroxymethyl)-7,12,14,16,18-pentamethyl-1-oxa-4,7,10-triazacyclooctadec-14-en-2,5,8,11-tetron [German] [ACD/IUPAC Name]
(3S,6R,9S,12S,14E,16R,18S)-3-[(1R)-1-Hydroxyethyl]-6-(4-hydroxy-3-iodobenzyl)-9-(hydroxymethyl)-7,12,14,16,18-pentamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone [ACD/IUPAC Name]
(3S,6R,9S,12S,14E,16R,18S)-3-[(1R)-1-Hydroxyéthyl]-6-(4-hydroxy-3-iodobenzyl)-9-(hydroxyméthyl)-7,12,14,16,18-pentaméthyl-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, 3-[(1R)-1-hydroxyethyl]-6-[(4-hydroxy-3-iodophenyl)methyl]-9-(hydroxymethyl)-7,12,14,16,18-pentamethyl-, (3S,6R,9S,12S,14E,16R,18S)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 887.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 135.2±3.0 kJ/mol
Flash Point: 490.8±34.3 °C
Index of Refraction: 1.530
Molar Refractivity: 161.0±0.3 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 0.89
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 5.35
ACD/KOC (pH 5.5): 115.56
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 4.94
ACD/KOC (pH 7.4): 106.64
Polar Surface Area: 166 Å2
Polarizability: 63.8±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 521.2±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement