ChemSpider 2D Image | (3S,6S,13E,15E,21S)-3-(3-Hydroxybenzyl)-6-isopropyl-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone | C30H42N4O6

(3S,6S,13E,15E,21S)-3-(3-Hydroxybenzyl)-6-isopropyl-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone

  • Molecular FormulaC30H42N4O6
  • Average mass554.678 Da
  • Monoisotopic mass554.310425 Da
  • ChemSpider ID8801946

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3S,6S,13E,15E,21S)-3-(3-Hydroxybenzyl)-6-isopropyl-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-dien-2,5,8,20-tetron [German] [ACD/IUPAC Name]
(3S,6S,13E,15E,21S)-3-(3-Hydroxybenzyl)-6-isopropyl-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone [ACD/IUPAC Name]
(3S,6S,13E,15E,21S)-3-(3-Hydroxybenzyl)-6-isopropyl-19-oxa-1,4,7,25-tétraazabicyclo[19.3.1]pentacosa-13,15-diène-2,5,8,20-tétrone [French] [ACD/IUPAC Name]
19-Oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone, 3-[(3-hydroxyphenyl)methyl]-6-(1-methylethyl)-, (3S,6S,13E,15E,21S)- [ACD/Index Name]
3-[(3-Hydroxyphenyl)methyl]-6-(Propan-2-Yl)-19-Oxa-1,4,7,25-Tetraazabicyclo[19.3.1]pentacosa-13,15-Diene-2,5,8,20-Tetrone
78E

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.589
Molar Refractivity: 152.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 0.82
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.87
ACD/KOC (pH 5.5): 216.72
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 12.83
ACD/KOC (pH 7.4): 215.99
Polar Surface Area: 137 Å2
Polarizability: 60.3±0.5 10-24cm3
Surface Tension: 57.2±5.0 dyne/cm
Molar Volume: 451.2±5.0 cm3

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