ChemSpider 2D Image | seragamide B | C29H42BrN3O7

seragamide B

  • Molecular FormulaC29H42BrN3O7
  • Average mass624.564 Da
  • Monoisotopic mass623.220581 Da
  • ChemSpider ID9680285

  • 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)-6-(3-Brom-4-hydroxybenzyl)-3-[(1R)-1-hydroxyethyl]-7,9,12,14,16,18-hexamethyl-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-(3-Bromo-4-hydroxybenzyl)-3-[(1R)-1-hydroxyethyl]-7,9,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone [ACD/IUPAC Name]
(3S,6R,9S,12S,14E,16R,18S)-6-(3-Bromo-4-hydroxybenzyl)-3-[(1R)-1-hydroxyéthyl]-7,9,12,14,16,18-hexaméthyl-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-[(3-bromo-4-hydroxyphenyl)methyl]-3-[(1R)-1-hydroxyethyl]-7,9,12,14,16,18-hexamethyl-, (3S,6R,9S,12S,14E,16R,18S)- [ACD/Index Name]
seragamide B

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

Density: 1.2±0.1 g/cm3
Boiling Point: 855.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.3±3.0 kJ/mol
Flash Point: 471.2±34.3 °C
Index of Refraction: 1.509
Molar Refractivity: 154.3±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.25
ACD/KOC (pH 5.5): 310.14
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.28
ACD/KOC (pH 7.4): 281.41
Polar Surface Area: 145 Å2
Polarizability: 61.2±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 516.7±3.0 cm3

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