ChemSpider 2D Image | (1R,2R,4R,5Z,12R,13S,16Z)-25-(8-Acetoxy-9H-beta-carbolin-1-yl)-11,22-diazapentacyclo[11.11.2.1~2,22~.0~2,12~.0~4,11~]heptacosa-5,16,25-trien-13-yl acetate | C40H48N4O4

(1R,2R,4R,5Z,12R,13S,16Z)-25-(8-Acetoxy-9H-β-carbolin-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-yl acetate

  • Molecular FormulaC40H48N4O4
  • Average mass648.833 Da
  • Monoisotopic mass648.367554 Da
  • ChemSpider ID23341464

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1R,2R,4R,5Z,12R,13S,16Z)-25-(8-Acetoxy-9H-β-carbolin-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-yl acetate [ACD/IUPAC Name]
(1R,2R,4R,5Z,12R,13S,16Z)-25-(8-Acetoxy-9H-β-carbolin-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-yl-acetat [German] [ACD/IUPAC Name]
3H-7,2-[3]Octeno-1H-azocino[1',2':1,5]pyrrolo[2,3-i]isoquinolin-7(7aH)-ol, 5-[8-(acetyloxy)-9H-pyrido[3,4-b]indol-1-yl]-4,4a,9,10,11,12,14a,15-octahydro-, acetate (ester), (4aR,7S,7aR,13Z,14aR,15aR,18 Z)- [ACD/Index Name]
Acétate de (1R,2R,4R,5Z,12R,13S,16Z)-25-(8-acétoxy-9H-β-carbolin-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trién-13-yle [French] [ACD/IUPAC Name]
(4aR,7S,7aR,13Z,14aR,15aR,18Z)-5-[8-(acetyloxy)-9H-β-carbolin-1-yl]-4,4a,9,10,11,12,14a,15-octahydro-3H-7,2-oct[3]enoazocino[1',2':1,5]pyrrolo[2,3-i]isoquinolin-7(1H,7aH)-yl acetate
3H-7,2-[3]octeno-1H-azocino[1',2':1,5]pyrrolo[2,3-i]isoquinolin-7(7aH)-ol, 5-[8-(acetyloxy)-9H-pyrido[3,4-b]indol-1-yl]-4,4a,9,10,11,12,14a,15-octahydro-, acetate (ester), (4aR,7S,7aR,13Z,14aR,15aR,18Z)-
8,12-diacetoxymanzamine A
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL453203/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 797.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 116.0±3.0 kJ/mol
Flash Point: 436.2±32.9 °C
Index of Refraction: 1.669
Molar Refractivity: 188.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 8.16
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 50.36
ACD/KOC (pH 5.5): 46.49
ACD/LogD (pH 7.4): 6.49
ACD/BCF (pH 7.4): 27394.72
ACD/KOC (pH 7.4): 25290.33
Polar Surface Area: 88 Å2
Polarizability: 74.8±0.5 10-24cm3
Surface Tension: 64.5±5.0 dyne/cm
Molar Volume: 505.4±5.0 cm3

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