ChemSpider 2D Image | (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-Ethyl-33-[(2R,3R)-5-(2-hydroxyethyl)-3-methyltetrahydro-2-furanyl]-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16, 19,22,25,28,31-undecaazacyclotritriacontane-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-[(2R,3R)-5-(2-hydroxyethyl)-3-methyltetrahydro-2-furanyl]-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16, 19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

  • Molecular FormulaC62H111N11O13
  • Average mass1218.611 Da
  • Monoisotopic mass1217.836304 Da
  • ChemSpider ID58994603

  • defined stereocentres - 12 of 13 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-[(2R,3R)-5-(2-hydroxyethyl)-3-methyltetrahydro-2-furanyl]-6,9,18,24-tetraisobutyl-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-Ethyl-33-[(2R,3R)-5-(2-hydroxyethyl)-3-methyltetrahydro-2-furanyl]-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16, 19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone [ACD/IUPAC Name]
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-Éthyl-33-[(2R,3R)-5-(2-hydroxyéthyl)-3-méthyltétrahydro-2-furanyl]-6,9,18,24-tétraisobutyl-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]
1,4,7,10,13,16,19,22,25,28,31-Undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone, 30-ethyl-1,4,7,10,12,15,19,25,28-nonamethyl-3,21-bis(1-methylethyl)-6,9,18,24-tetrakis(2-methylpropyl )-33-[(2R,3R)-tetrahydro-5-(2-hydroxyethyl)-3-methyl-2-furanyl]-, (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)- [ACD/Index Name]
AM1c
cyclosporin A metabolite AM1c
cyclosporin A metabolite M18
cyclosporin metabolite AM1c
cyclosporin metabolite M18
cyclosporine A metabolite AM1c
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  • Miscellaneous

    • Chemical Class:

      A cyclosporin A derivative that is cyclosporin A metabolite M17 in which the hydroxy group at position 3 of residue 1 [(2S,3R,4R,6E); -3,8-dihydroxy-4-methyl-2-(methylamino)oct-6-enamide] has undergon e addition to the double bond at position 6 to afford the corresponding dioxolane ring. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:140175
      A cyclosporin A derivative that is cyclosporin A metabolite M17 in which the hydroxy group at position 3 of residue 1 [(2S,3R,4R,6E)-3,8-dihydroxy-4-methyl-2-(methylamino)oct-6-enamide] has undergone addition to the double bond at position 6 to afford the corresponding dioxolane ring. ChEBI CHEBI:140175

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

Density: 1.0±0.1 g/cm3
Boiling Point: 1305.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 220.8±6.0 kJ/mol
Flash Point: 743.4±34.3 °C
Index of Refraction: 1.468
Molar Refractivity: 328.5±0.3 cm3
#H bond acceptors: 24
#H bond donors: 5
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 1.91
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 5.53
ACD/KOC (pH 5.5): 118.23
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 5.53
ACD/KOC (pH 7.4): 118.23
Polar Surface Area: 288 Å2
Polarizability: 130.2±0.5 10-24cm3
Surface Tension: 31.8±3.0 dyne/cm
Molar Volume: 1182.5±3.0 cm3

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