ChemSpider 2D Image | (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methyl-hex-4-enyl]-9-(2-hydroxy-2-methyl-propyl)-6,18,24-triisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone | C62H111N11O13

(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methyl-hex-4-enyl]-9-(2-hydroxy-2-methyl-propyl)-6,18,24-triisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

  • Molecular FormulaC62H111N11O13
  • Average mass1218.611 Da
  • Monoisotopic mass1217.836304 Da
  • ChemSpider ID8436268

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-Ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methyl-4-hexen-1-yl]-9-(2-hydroxy-2-methylpropyl)-6,18,24-triisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4 ,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecon [German] [ACD/IUPAC Name]
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-Éthyl-33-[(1R,2R,4E)-1-hydroxy-2-méthyl-4-hexén-1-yl]-9-(2-hydroxy-2-méthylpropyl)-6,18,24-triisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonaméthyl-1,4 ,7,10,13,16,19,22,25,28,31-undécaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undécone [French] [ACD/IUPAC Name]
(3S,6S,9S,12R,15S,18S,21S,24S,30S)-30-ethyl-33-((E,1R,2R)-1-hydroxy-2-methyl-hex-4-enyl)-9-(2-hydroxy-2-methyl-propyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,18,24-tris(2-methylpropyl)-3,21-dipropan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone(4-hydroxy-N-methyl-L-leucine)cyclosporine
(γ-OH)MeLeu-9-cyclosporin
(γ-OH)MeLeu-9-cyclosporine
89270-25-7 [RN]
AM9
cyclosporin A metabolite M1
cyclosporin metabolite AM9
cyclosporine metabolite AM9
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

M1 [DBID]
  • Miscellaneous

    • Chemical Class:

      A cyclosporin A derivative that is cyclosporin A in which residue 9 (N-methylleucine) has undergone oxidation so a to introduce a hydroxy group at the carbon bearing the two methyl ; groups. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:140152
      A cyclosporin A derivative that is cyclosporin A in which residue 9 (N-methylleucine) has undergone oxidation so a to introduce a hydroxy group at the carbon bearing the two methyl groups. ChEBI CHEBI:140152

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

Density: 1.0±0.1 g/cm3
Boiling Point: 1316.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 222.8±6.0 kJ/mol
Flash Point: 749.8±34.3 °C
Index of Refraction: 1.472
Molar Refractivity: 330.4±0.3 cm3
#H bond acceptors: 24
#H bond donors: 6
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 3.01
ACD/KOC (pH 5.5): 76.45
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 3.01
ACD/KOC (pH 7.4): 76.45
Polar Surface Area: 299 Å2
Polarizability: 131.0±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 1180.8±3.0 cm3

Click to predict properties on the Chemicalize site


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