Found 386 results

Search term: MF = 'C_{30}H_{39}NO_{6}'
ChemSpider 2D Image | (3S,3aR,4S,6S,6aR,7E,10S,12S,13E,15R,15aR)-6-Hydroxy-3-(3-hydroxybenzyl)-10-(hydroxymethyl)-4,12-dimethyl-5-methylene-1-oxo-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-15-yl ac etate | C30H39NO6

(3S,3aR,4S,6S,6aR,7E,10S,12S,13E,15R,15aR)-6-Hydroxy-3-(3-hydroxybenzyl)-10-(hydroxymethyl)-4,12-dimethyl-5-methylene-1-oxo-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-15-yl ac etate

  • Molecular FormulaC30H39NO6
  • Average mass509.634 Da
  • Monoisotopic mass509.277740 Da
  • ChemSpider ID4976030

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3S,3aR,4S,6S,6aR,7E,10S,12S,13E,15R,15aR)-6-Hydroxy-3-(3-hydroxybenzyl)-10-(hydroxymethyl)-4,12-dimethyl-5-methylen-1-oxo-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-15-yl-ace tat [German] [ACD/IUPAC Name]
(3S,3aR,4S,6S,6aR,7E,10S,12S,13E,15R,15aR)-6-Hydroxy-3-(3-hydroxybenzyl)-10-(hydroxymethyl)-4,12-dimethyl-5-methylene-1-oxo-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-1H-cycloundeca[d]isoindol-15-yl ac etate [ACD/IUPAC Name]
1H-Cycloundec[d]isoindol-1-one, 15-(acetyloxy)-2,3,3a,4,5,6,6a,9,10,11,12,15-dodecahydro-6-hydroxy-10-(hydroxymethyl)-3-[(3-hydroxyphenyl)methyl]-4,12-dimethyl-5-methylene-, (3S,3aR,4S,6S,6aR,7E,10S,1 2S,13E,15R,15aR)- [ACD/Index Name]
Acétate de (3S,3aR,4S,6S,6aR,7E,10S,12S,13E,15R,15aR)-6-hydroxy-3-(3-hydroxybenzyl)-10-(hydroxyméthyl)-4,12-diméthyl-5-méthylène-1-oxo-2,3,3a,4,5,6,6a,9,10,11,12,15-dodécahydro-1H-cycloundéca[d]isoind ol-15-yle [French] [ACD/IUPAC Name]
(5S,7S,12S,14S,16S,1R,2R)-17-aza-12-hydroxy-7-(hydroxymethyl)-16-[(3-hydroxyphenyl)methyl]-5,14-dimethyl-13-methylene-18-oxotricyclo[9.7.0.0<1,15>]octadeca-3,9-dien-2-yl acetate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL474278/
L-696,474 metabolite

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

AIDS005005 [DBID]
AIDS-005005 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 719.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.4±3.0 kJ/mol
Flash Point: 389.1±32.9 °C
Index of Refraction: 1.604
Molar Refractivity: 141.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 3.20
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 178.89
ACD/KOC (pH 5.5): 1425.63
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 178.36
ACD/KOC (pH 7.4): 1421.38
Polar Surface Area: 116 Å2
Polarizability: 56.0±0.5 10-24cm3
Surface Tension: 56.7±5.0 dyne/cm
Molar Volume: 410.3±5.0 cm3

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