ChemSpider 2D Image | (3S,3aR,6S,6aR,7E,10S,11Z,13R,15E,17aR)-6-Hydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-1,14,17-trioxo-2,3,3a,6,6a,9,10,13,14,17-decahydro-1H-cyclotrideca[d]isoindol-13-yl acetate | C34H38N2O6

(3S,3aR,6S,6aR,7E,10S,11Z,13R,15E,17aR)-6-Hydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-1,14,17-trioxo-2,3,3a,6,6a,9,10,13,14,17-decahydro-1H-cyclotrideca[d]isoindol-13-yl acetate

  • Molecular FormulaC34H38N2O6
  • Average mass570.675 Da
  • Monoisotopic mass570.273010 Da
  • ChemSpider ID23314435

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3S,3aR,6S,6aR,7E,10S,11Z,13R,15E,17aR)-6-Hydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-1,14,17-trioxo-2,3,3a,6,6a,9,10,13,14,17-decahydro-1H-cyclotrideca[d]isoindol-13-yl acetate [ACD/IUPAC Name]
(3S,3aR,6S,6aR,7E,10S,11Z,13R,15E,17aR)-6-Hydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-1,14,17-trioxo-2,3,3a,6,6a,9,10,13,14,17-decahydro-1H-cyclotrideca[d]isoindol-13-yl-acetat [German] [ACD/IUPAC Name]
1H-Cyclotridec[d]isoindole-1,14,17-trione, 13-(acetyloxy)-2,3,3a,6,6a,9,10,13-octahydro-6-hydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-, (3S,3aR,6S,6aR,7E,10S,11Z,13R,15E,17aR)- [ACD/Index Name]
Acétate de (3S,3aR,6S,6aR,7E,10S,11Z,13R,15E,17aR)-6-hydroxy-3-(1H-indol-3-ylméthyl)-4,5,10,12-tétraméthyl-1,14,17-trioxo-2,3,3a,6,6a,9,10,13,14,17-décahydro-1H-cyclotridéca[d]isoindol-13-yle [French] [ACD/IUPAC Name]
19- O-acetylchaetoglobosin B
19-O-ACETYLCHAETOGLOBOSIN B
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL404017/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 811.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 123.8±3.0 kJ/mol
Flash Point: 444.8±34.3 °C
Index of Refraction: 1.633
Molar Refractivity: 158.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 4.47
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 126 Å2
Polarizability: 62.9±0.5 10-24cm3
Surface Tension: 59.3±5.0 dyne/cm
Molar Volume: 444.3±5.0 cm3

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