ChemSpider 2D Image | (7R,12S,16R,24R,28R)-4,12,19,21-Tetrahydroxy-2-methoxy-7,16,24,28-tetramethyl-12,13,28,29-tetrahydro-5H,7H,16H,24H-dibenzo[m,w][1,5,10,16,20]pentaoxacyclopentacosine-5,9,14,22,26(8H,11H,17H,25H)-pento ne | C33H40O15

(7R,12S,16R,24R,28R)-4,12,19,21-Tetrahydroxy-2-methoxy-7,16,24,28-tetramethyl-12,13,28,29-tetrahydro-5H,7H,16H,24H-dibenzo[m,w][1,5,10,16,20]pentaoxacyclopentacosine-5,9,14,22,26(8H,11H,17H,25H)-pento ne

  • Molecular FormulaC33H40O15
  • Average mass676.662 Da
  • Monoisotopic mass676.236694 Da
  • ChemSpider ID30771341

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(7R,12S,16R,24R,28R)-4,12,19,21-Tetrahydroxy-2-methoxy-7,16,24,28-tetramethyl-12,13,28,29-tetrahydro-5H,7H,16H,24H-dibenzo[m,w][1,5,10,16,20]pentaoxacyclopentacosin-5,9,14,22,26(8H,11H,17H,25H)-penton [German] [ACD/IUPAC Name]
(7R,12S,16R,24R,28R)-4,12,19,21-Tetrahydroxy-2-methoxy-7,16,24,28-tetramethyl-12,13,28,29-tetrahydro-5H,7H,16H,24H-dibenzo[m,w][1,5,10,16,20]pentaoxacyclopentacosine-5,9,14,22,26(8H,11H,17H,25H)-pento ne [ACD/IUPAC Name]
(7R,12S,16R,24R,28R)-4,12,19,21-Tétrahydroxy-2-méthoxy-7,16,24,28-tétraméthyl-12,13,28,29-tétrahydro-5H,7H,16H,24H-dibenzo[m,w][1,5,10,16,20]pentaoxacyclopentacosine-5,9,14,22,26(8H,11H,17H,25H)-pento ne [French] [ACD/IUPAC Name]
5H,7H,16H,24H-Dibenzo[m,w][1,5,10,16,20]pentaoxacyclopentacosin-5,9,14,22,26(8H,11H,17H,25H)-pentone, 12,13,28,29-tetrahydro-4,12,19,21-tetrahydroxy-2-methoxy-7,16,24,28-tetramethyl-, (7R,12S,16R,24R, 28R)- [ACD/Index Name]
calcaride C

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1055.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 161.8±3.0 kJ/mol
Flash Point: 333.3±27.8 °C
Index of Refraction: 1.524
Molar Refractivity: 164.4±0.3 cm3
#H bond acceptors: 15
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 1.28
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 210.76
ACD/KOC (pH 5.5): 1591.05
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 49.96
ACD/KOC (pH 7.4): 377.17
Polar Surface Area: 222 Å2
Polarizability: 65.2±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 537.0±3.0 cm3

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