ChemSpider 2D Image | (7R,11S,15R,23R,27R)-4,18,20-Trihydroxy-11-(hydroxymethyl)-2-methoxy-7,15,23,27-tetramethyl-7,8,11,12,15,16,23,24,27,28-decahydro-5H,9H,13H,21H,25H-dibenzo[k,u][1,5,9,15,19]pentaoxacyclotetracosine-5, 9,13,21,25-pentone | C33H40O15

(7R,11S,15R,23R,27R)-4,18,20-Trihydroxy-11-(hydroxymethyl)-2-methoxy-7,15,23,27-tetramethyl-7,8,11,12,15,16,23,24,27,28-decahydro-5H,9H,13H,21H,25H-dibenzo[k,u][1,5,9,15,19]pentaoxacyclotetracosine-5, 9,13,21,25-pentone

  • Molecular FormulaC33H40O15
  • Average mass676.662 Da
  • Monoisotopic mass676.236694 Da
  • ChemSpider ID30771340

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(7R,11S,15R,23R,27R)-4,18,20-Trihydroxy-11-(hydroxymethyl)-2-methoxy-7,15,23,27-tetramethyl-7,8,11,12,15,16,23,24,27,28-decahydro-5H,9H,13H,21H,25H-dibenzo[k,u][1,5,9,15,19]pentaoxacyclotetracosin-5,9 ,13,21,25-penton [German] [ACD/IUPAC Name]
(7R,11S,15R,23R,27R)-4,18,20-Trihydroxy-11-(hydroxymethyl)-2-methoxy-7,15,23,27-tetramethyl-7,8,11,12,15,16,23,24,27,28-decahydro-5H,9H,13H,21H,25H-dibenzo[k,u][1,5,9,15,19]pentaoxacyclotetracosine-5, 9,13,21,25-pentone [ACD/IUPAC Name]
(7R,11S,15R,23R,27R)-4,18,20-Trihydroxy-11-(hydroxyméthyl)-2-méthoxy-7,15,23,27-tétraméthyl-7,8,11,12,15,16,23,24,27,28-décahydro-5H,9H,13H,21H,25H-dibenzo[k,u][1,5,9,15,19]pentaoxacyclotétracosine-5, 9,13,21,25-pentone [French] [ACD/IUPAC Name]
5H,9H,13H,21H,25H-Dibenzo[k,u][1,5,9,15,19]pentaoxacyclotetracosin-5,9,13,21,25-pentone, 7,8,11,12,15,16,23,24,27,28-decahydro-4,18,20-trihydroxy-11-(hydroxymethyl)-2-methoxy-7,15,23,27-tetramethyl-, (7R,11S,15R,23R,27R)- [ACD/Index Name]
calcaride B

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1052.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 161.4±3.0 kJ/mol
Flash Point: 332.6±27.8 °C
Index of Refraction: 1.520
Molar Refractivity: 164.4±0.3 cm3
#H bond acceptors: 15
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 1.27
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 209.52
ACD/KOC (pH 5.5): 1584.32
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 49.49
ACD/KOC (pH 7.4): 374.24
Polar Surface Area: 222 Å2
Polarizability: 65.2±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 540.9±3.0 cm3

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