ChemSpider 2D Image | 1-{(1R,9S,10R,12Z,17S)-12-Ethylidene-10-[(1R,9R,12R,13R,14Z,19S,21S)-14-ethylidene-10-oxa-8,16-diazahexacyclo[11.5.2.1~1,8~.0~2,7~.0~12,21~.0~16,19~]henicosa-2,4,6-trien-9-yl]-8,14-diazapentacyclo[9.5 .2.0~1,9~.0~2,7~.0~14,17~]octadeca-2,4,6-trien-8-yl}ethanone | C40H46N4O2

1-{(1R,9S,10R,12Z,17S)-12-Ethylidene-10-[(1R,9R,12R,13R,14Z,19S,21S)-14-ethylidene-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.012,21.016,19]henicosa-2,4,6-trien-9-yl]-8,14-diazapentacyclo[9.5 .2.01,9.02,7.014,17]octadeca-2,4,6-trien-8-yl}ethanone

  • Molecular FormulaC40H46N4O2
  • Average mass614.819 Da
  • Monoisotopic mass614.362061 Da
  • ChemSpider ID31109856

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres

More details:

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

1-{(1R,9S,10R,12Z,17S)-12-Ethyliden-10-[(1R,9R,12R,13R,14Z,19S,21S)-14-ethyliden-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.012,21.016,19]henicosa-2,4,6-trien-9-yl]-8,14-diazapentacyclo[9.5.2
 .01,9.02,7.014,17]octadeca-2,4,6-trien-8-yl}ethanon [German] [ACD/IUPAC Name]
1-{(1R,9S,10R,12Z,17S)-12-Ethylidene-10-[(1R,9R,12R,13R,14Z,19S,21S)-14-ethylidene-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.012,21.016,19]henicosa-2,4,6-trien-9-yl]-8,14-diazapentacyclo[9.5 .2.01,9.02,7.014,17]octadeca-2,4,6-trien-8-yl}ethanone [ACD/IUPAC Name]
1-{(1R,9S,10R,12Z,17S)-12-Éthylidène-10-[(1R,9R,12R,13R,14Z,19S,21S)-14-éthylidène-10-oxa-8,16-diazahexacyclo[11.5.2.11,8.02,7.012,21.016,19]hénicosa-2,4,6-trién-9-yl]-8,14-diazapentacyclo[9.5 .2.01,9.02,7.014,17]octadéca-2,4,6-trién-8-yl}éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[(3aS,6R,6aS,11bR,12Z)-12-ethylidene-6-[(3aR,9R,11aR,11bS,12R,13aS,14Z)-14-ethylidene-2,3,11a,11b,13,13a-hexahydro-12H-1,12-ethano-9H,11H-[1,3]oxazino[3,4,5-lm]pyrrolo[2,3-d]carbazol-9-yl] -1,2,3a,4,6,6a-hexahydro-3,5-ethano-3H-pyrrolo[2,3-d]carbazol-7(5H)-yl]- [ACD/Index 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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.720
Molar Refractivity: 179.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 6.06
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 71.65
ACD/KOC (pH 7.4): 269.53
Polar Surface Area: 39 Å2
Polarizability: 71.1±0.5 10-24cm3
Surface Tension: 67.9±5.0 dyne/cm
Molar Volume: 454.1±5.0 cm3

Click to predict properties on the Chemicalize site


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