ChemSpider 2D Image | 4-({(1R,5S,21S,24R)-24-[4-(Methoxymethyl)-1H-1,2,3-triazol-1-yl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.0~5,10~.0~12,17~]pentacosa-12,14,16-trien-7-yl}methyl)benzoic acid | C32H38N6O7

4-({(1R,5S,21S,24R)-24-[4-(Methoxymethyl)-1H-1,2,3-triazol-1-yl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-7-yl}methyl)benzoic acid

  • Molecular FormulaC32H38N6O7
  • Average mass618.680 Da
  • Monoisotopic mass618.280212 Da
  • ChemSpider ID65259557

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

4-({(1R,5S,21S,24R)-24-[4-(Methoxymethyl)-1H-1,2,3-triazol-1-yl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-7-yl}methyl)benzoesäure [German] [ACD/IUPAC Name]
4-({(1R,5S,21S,24R)-24-[4-(Methoxymethyl)-1H-1,2,3-triazol-1-yl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trien-7-yl}methyl)benzoic acid [ACD/IUPAC Name]
Acide 4-({(1R,5S,21S,24R)-24-[4-(méthoxyméthyl)-1H-1,2,3-triazol-1-yl]-4,11-dioxo-18,25-dioxa-3,7,10-triazatétracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-trién-7-yl}méthyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(14S,17R,18R,21aS)-1,3,4,12,13,14,15,16,17,18,19,20,21,21a-tetradecahydro-17-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]-6,21-dioxo-14,18-epoxy-2H,6H-pyrazino[2,1-l][1,10,13]benzoxadia zacyclohexadecin-2-yl]methyl]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.684
Molar Refractivity: 163.2±0.5 cm3
#H bond acceptors: 13
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 0.64
ACD/LogD (pH 5.5): -0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.64
ACD/LogD (pH 7.4): -1.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 148 Å2
Polarizability: 64.7±0.5 10-24cm3
Surface Tension: 59.9±7.0 dyne/cm
Molar Volume: 429.7±7.0 cm3

Click to predict properties on the Chemicalize site


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