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Search term: YASZRXHHZSXNQI-VRHVUSBISA-N (Found by InChIKey (full match))
ChemSpider 2D Image | Methyl (2alpha)-13-[(2Z,2aS,4R,12S)-2-ethylidene-12-(methoxycarbonyl)-11-(methylamino)-1,2,2a,3,4,5,10,11,12,12a-decahydrocyclobuta[6,7]cyclonona[1,2-b]indol-4-yl]-12-methoxy-9,17-dihydroibogamine-18- carboxylate | C44H56N4O5

Methyl (2α)-13-[(2Z,2aS,4R,12S)-2-ethylidene-12-(methoxycarbonyl)-11-(methylamino)-1,2,2a,3,4,5,10,11,12,12a-decahydrocyclobuta[6,7]cyclonona[1,2-b]indol-4-yl]-12-methoxy-9,17-dihydroibogamine-18- carboxylate

  • Molecular FormulaC44H56N4O5
  • Average mass720.939 Da
  • Monoisotopic mass720.425049 Da
  • ChemSpider ID23327338

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 11 defined stereocentres

More details:

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

(2α)-13-[(2Z,2aS,4R,12S)-2-Éthylidène-12-(méthoxycarbonyl)-11-(méthylamino)-1,2,2a,3,4,5,10,11,12,12a-décahydrocyclobuta[6,7]cyclonona[1,2-b]indol-4-yl]-12-méthoxy-9,17-dihydroibogamine-18-carboxy late de méthyle [French] [ACD/IUPAC Name]
Ibogamine-18-carboxylic acid, 13-[(2Z,2aS,4R,12S)-2-ethylidene-1,2,2a,3,4,5,10,11,12,12a-decahydro-12-(methoxycarbonyl)-11-(methylamino)cyclobuta[6,7]cyclonon[1,2-b]indol-4-yl]-9,17-dihydro-12-methoxy ;-, methyl ester, (2α)- [ACD/Index Name]
Methyl (2α)-13-[(2Z,2aS,4R,12S)-2-ethylidene-12-(methoxycarbonyl)-11-(methylamino)-1,2,2a,3,4,5,10,11,12,12a-decahydrocyclobuta[6,7]cyclonona[1,2-b]indol-4-yl]-12-methoxy-9,17-dihydroibogamine-18- carboxylate [ACD/IUPAC Name]
Methyl-(2α)-13-[(2Z,2aS,4R,12S)-2-ethyliden-12-(methoxycarbonyl)-11-(methylamino)-1,2,2a,3,4,5,10,11,12,12a-decahydrocyclobuta[6,7]cyclonona[1,2-b]indol-4-yl]-12-methoxy-9,17-dihydroibogamin-18-ca rboxylat [German] [ACD/IUPAC Name]
ibogamine-18-carboxylic acid, 13-[(2Z,2aS,4R,12S)-2-ethylidene-1,2,2a,3,4,5,10,11,12,12a-decahydro-12-(methoxycarbonyl)-11-(methylamino)cyclobuta[6,7]cyclonon[1,2-b]indol-4-yl]-9,17-dihydro-12-methoxy-, methyl ester, (2α)-
methyl (2α)-13-[(2Z,2aS,4R,12S)-2-ethylidene-12-(methoxycarbonyl)-11-(methylamino)-1,2,2a,3,4,5,10,11,12,12a-decahydrocyclobuta[6,7]cyclonona[1,2-b]indol-4-yl]-12-methoxy-9,17-dihydroibogamine-18-carboxylate

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: 1.648
Molar Refractivity: 205.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 6.69
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 4.54
ACD/KOC (pH 5.5): 6.39
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 50.62
ACD/KOC (pH 7.4): 71.20
Polar Surface Area: 105 Å2
Polarizability: 81.5±0.5 10-24cm3
Surface Tension: 60.3±5.0 dyne/cm
Molar Volume: 565.5±5.0 cm3

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