ChemSpider 2D Image | Methyl (2R)-[(2S,3E,12bS)-3-ethylidene-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl][(9S,12S,13S,14S,19S,21S)-14-ethyl-10-oxa-8,16-diazahexacyclo[11.5.2.1~1,8~.0~2,7~.0~12,21~.0~16,19~]hen icosa-2,4,6-trien-9-yl]acetate | C40H48N4O3

Methyl (2R)-[(2S,3E,12bS)-3-ethylidene-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl][(9S,12S,13S,14S,19S,21S)-14-ethyl-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.012,21.016,19]hen icosa-2,4,6-trien-9-yl]acetate

  • Molecular FormulaC40H48N4O3
  • Average mass632.834 Da
  • Monoisotopic mass632.372620 Da
  • ChemSpider ID4948387

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(2R)-[(2S,3E,12bS)-3-Éthylidène-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl][(9S,12S,13S,14S,19S,21S)-14-éthyl-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.012,21.016,19]hénicosa-2 
,4,6-trién-9-yl]acétate de méthyle [French] [ACD/IUPAC Name]
12H-1,12-Ethano-9H,11H-[1,3]oxazino[3,4,5-lm]pyrrolo[2,3-d]carbazole-9-acetic acid, 14-ethyl-α-[(2S,3E,12bS)-3-ethylidene-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-2,3,11a,11b,13,1 3a-hexahydro-, methyl ester, (αR,9S,11aS,11bS,12S,13aS,14S)- [ACD/Index Name]
Methyl (2R)-[(2S,3E,12bS)-3-ethylidene-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl][(9S,12S,13S,14S,19S,21S)-14-ethyl-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.012,21.016,19]hen icosa-2,4,6-trien-9-yl]acetate [ACD/IUPAC Name]
Methyl-(2R)-[(2S,3E,12bS)-3-ethyliden-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]chinolizin-2-yl][(9S,12S,13S,14S,19S,21S)-14-ethyl-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.012,21.016,19]heni cosa-2,4,6-trien-9-yl]acetat [German] [ACD/IUPAC Name]
4-27-00-09620 [Beilstein]
Corynan-17-oic acid, 19,20-didehydro-16-((10-β,13-β,21-β)-23-deoxy-21,22-dihydro-11-oxa-12,24-secostrychnidin-10-yl)-, methyl ester, (16R,19E)-
Geissospermine

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

BRN 0076217 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.695
Molar Refractivity: 183.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 6.22
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 1.12
ACD/KOC (pH 5.5): 2.59
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 63.37
ACD/KOC (pH 7.4): 147.28
Polar Surface Area: 61 Å2
Polarizability: 72.9±0.5 10-24cm3
Surface Tension: 65.9±5.0 dyne/cm
Molar Volume: 478.1±5.0 cm3

Click to predict properties on the Chemicalize site


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