ChemSpider 2D Image | (2R,3S,4aR,5aS,6aR,8S,9R,10aS,11aR,13aS)-9-(Benzyloxy)-8-[(benzyloxy)methyl]-2-(hydroxymethyl)-11a-methyltetradecahydro-2H-pyrano[3,2-b]pyrano[2',3':5,6]pyrano[2,3-f]oxepin-3-ol | C32H42O8

(2R,3S,4aR,5aS,6aR,8S,9R,10aS,11aR,13aS)-9-(Benzyloxy)-8-[(benzyloxy)methyl]-2-(hydroxymethyl)-11a-methyltetradecahydro-2H-pyrano[3,2-b]pyrano[2',3':5,6]pyrano[2,3-f]oxepin-3-ol

  • Molecular FormulaC32H42O8
  • Average mass554.671 Da
  • Monoisotopic mass554.287964 Da
  • ChemSpider ID23332235

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(2R,3S,4aR,5aS,6aR,8S,9R,10aS,11aR,13aS)-9-(Benzyloxy)-8-[(benzyloxy)methyl]-2-(hydroxymethyl)-11a-methyltetradecahydro-2H-pyrano[3,2-b]pyrano[2',3':5,6]pyrano[2,3-f]oxepin-3-ol [German] [ACD/IUPAC Name]
(2R,3S,4aR,5aS,6aR,8S,9R,10aS,11aR,13aS)-9-(Benzyloxy)-8-[(benzyloxy)methyl]-2-(hydroxymethyl)-11a-methyltetradecahydro-2H-pyrano[3,2-b]pyrano[2',3':5,6]pyrano[2,3-f]oxepin-3-ol [ACD/IUPAC Name]
(2R,3S,4aR,5aS,6aR,8S,9R,10aS,11aR,13aS)-9-(Benzyloxy)-8-[(benzyloxy)méthyl]-2-(hydroxyméthyl)-11a-méthyltétradécahydro-2H-pyrano[3,2-b]pyrano[2',3':5,6]pyrano[2,3-f]oxépin-3-ol [French] [ACD/IUPAC Name]
D-erythro-D-allo-D-allo-Heptadecitol, 2,6:5,9:8,13:12,16-tetraanhydro-4,7,10,11,14-pentadeoxy-9-C-methyl-1,3-bis-O-(phenylmethyl)- [ACD/Index Name]
(2R,3S,4aR,5aS,6aR,8S,9R,10aS,11aR,13aS)-9-Benzyloxy-8-benzyloxymethyl-2-hydroxymethyl-11a-methyl-tetradecahydro-1,5,7,11-tetraoxa-benzo[4,5]cyclohepta[1,2-b]naphthalen-3-ol
2,6:5,9:8,13:12,16-tetraanhydro-1,3-di-O-benzyl-4,7,10,11,14-pentadeoxy-9-methyl-D-erythro-D-allo-D-allo-heptadecitol
CHEMBL506695
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL506695/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 707.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.6±3.0 kJ/mol
Flash Point: 381.4±32.9 °C
Index of Refraction: 1.600
Molar Refractivity: 149.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 828.03
ACD/KOC (pH 5.5): 4269.11
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 828.03
ACD/KOC (pH 7.4): 4269.11
Polar Surface Area: 96 Å2
Polarizability: 59.2±0.5 10-24cm3
Surface Tension: 56.3±5.0 dyne/cm
Molar Volume: 436.3±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement