ChemSpider 2D Image | (5S,5aR,5bR,6R,7R,7aR,8S,9aR,10aS,10bS,11R,12aR)-5-Acetoxy-8-(3-furyl)-6,11-dihydroxy-1,1,5a,7a,10b-pentamethyl-3-oxohexadecahydrooxireno[1',5']cyclopenta[1',2':5,6]naphtho[2,1-c]oxepin-7-yl nicotinat e | C34H41NO10

(5S,5aR,5bR,6R,7R,7aR,8S,9aR,10aS,10bS,11R,12aR)-5-Acetoxy-8-(3-furyl)-6,11-dihydroxy-1,1,5a,7a,10b-pentamethyl-3-oxohexadecahydrooxireno[1',5']cyclopenta[1',2':5,6]naphtho[2,1-c]oxepin-7-yl nicotinat e

  • Molecular FormulaC34H41NO10
  • Average mass623.690 Da
  • Monoisotopic mass623.273071 Da
  • ChemSpider ID30831766

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(5S,5aR,5bR,6R,7R,7aR,8S,9aR,10aS,10bS,11R,12aR)-5-Acetoxy-8-(3-furyl)-6,11-dihydroxy-1,1,5a,7a,10b-pentamethyl-3-oxohexadecahydrooxireno[1',5']cyclopenta[1',2':5,6]naphtho[2,1-c]oxepin-7-yl nicotinat e [ACD/IUPAC Name]
(5S,5aR,5bR,6R,7R,7aR,8S,9aR,10aS,10bS,11R,12aR)-5-Acetoxy-8-(3-furyl)-6,11-dihydroxy-1,1,5a,7a,10b-pentamethyl-3-oxohexadecahydrooxireno[1',5']cyclopenta[1',2':5,6]naphtho[2,1-c]oxepin-7-yl-nicotinat [German] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, (5S,5aR,5bR,6R,7R,7aR,8S,9aR,10aS,10bS,11R,12aR)-5-(acetyloxy)-8-(3-furanyl)hexadecahydro-6,11-dihydroxy-1,1,5a,7a,10b-pentamethyl-3-oxooxireno[1',5']cyclopenta[1',2':5,6]na phth[2,1-c]oxepin-7-yl ester [ACD/Index Name]
Nicotinate de (5S,5aR,5bR,6R,7R,7aR,8S,9aR,10aS,10bS,11R,12aR)-5-acétoxy-8-(3-furyl)-6,11-dihydroxy-1,1,5a,7a,10b-pentaméthyl-3-oxohexadécahydrooxiréno[1',5']cyclopenta[1',2':5,6]naphto[2,1-c]oxépin-7 -yle [French] [ACD/IUPAC 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: 745.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.1±3.0 kJ/mol
Flash Point: 404.8±32.9 °C
Index of Refraction: 1.613
Molar Refractivity: 157.5±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 2.52
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 163.38
ACD/KOC (pH 5.5): 1334.59
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 164.01
ACD/KOC (pH 7.4): 1339.67
Polar Surface Area: 158 Å2
Polarizability: 62.5±0.5 10-24cm3
Surface Tension: 63.7±5.0 dyne/cm
Molar Volume: 452.5±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement