ChemSpider 2D Image | Neosiphoniamolide A | C29H42IN3O6

Neosiphoniamolide A

  • Molecular FormulaC29H42IN3O6
  • Average mass655.565 Da
  • Monoisotopic mass655.211792 Da
  • ChemSpider ID10475546

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(3S,6S,12S,14E,16R,18S)-6-(4-Hydroxy-3-iodbenzyl)-3-isopropyl-7,12,14,16,18-pentamethyl-1-oxa-4,7,10-triazacyclooctadec-14-en-2,5,8,11-tetron [German] [ACD/IUPAC Name]
(3S,6S,12S,14E,16R,18S)-6-(4-Hydroxy-3-iodobenzyl)-3-isopropyl-7,12,14,16,18-pentamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone [ACD/IUPAC Name]
(3S,6S,12S,14E,16R,18S)-6-(4-Hydroxy-3-iodobenzyl)-3-isopropyl-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, 6-[(4-hydroxy-3-iodophenyl)methyl]-7,12,14,16,18-pentamethyl-3-(1-methylethyl)-, (3S,6S,12S,14E,16R,18S)- [ACD/Index Name]
Neosiphoniamolide A
(3S,6S,12S,14E,16R,18S)-6-(4-hydroxy-3-iodobenzyl)-7,12,14,16,18-pentamethyl-3-(propan-2-yl)-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL516919/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 815.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.6±3.0 kJ/mol
Flash Point: 446.8±34.3 °C
Index of Refraction: 1.517
Molar Refractivity: 157.9±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 173.59
ACD/KOC (pH 5.5): 1394.86
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 159.93
ACD/KOC (pH 7.4): 1285.09
Polar Surface Area: 125 Å2
Polarizability: 62.6±0.5 10-24cm3
Surface Tension: 36.3±3.0 dyne/cm
Molar Volume: 521.6±3.0 cm3

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