ChemSpider 2D Image | 9-(<it>N</it>-methylisoleucine)cyclosporin A | C62H111N11O12

9-(N-methylisoleucine)cyclosporin A

  • Molecular FormulaC62H111N11O12
  • Average mass1202.611 Da
  • Monoisotopic mass1201.841309 Da
  • ChemSpider ID4976066

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 13 of 13 defined stereocentres

More details:

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

9-(N-methylisoleucine)cyclosporin A
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-24-[(2S)-2-Butanyl]-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methyl-4-hexen-1-yl]-6,9,18-triisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,1 6,19,22,25,28,31-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)-24-[(2S)-2-Butanyl]-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methyl-4-hexen-1-yl]-6,9,18-triisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,1 6,19,22,25,28,31-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)-24-[(2S)-2-Butanyl]-30-éthyl-33-[(1R,2R,4E)-1-hydroxy-2-méthyl-4-hexén-1-yl]-6,9,18-triisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonaméthyl-1,4,7,10,13,1 6,19,22,25,28,31-undécaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undécone [French] [ACD/IUPAC Name]
[Me-Ile-4]Cyclosporin A
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-33-[(1R,2R,4E)-1-hydroxy-2-methyl-4-hexen-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-3,21-bis( 1-methylethyl)-24-[(1S)-1-methylpropyl]-6,9,18-tris(2-methylpropyl)-, (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)- [ACD/Index Name]
143205-42-9 [RN]
cyclosporin A, 9-(N-methylisoleucine)-
Sdz nim 811
Sdz-nim-811
More...

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

96262S4I14 [DBID]
AIDS006796 [DBID]
AIDS-006796 [DBID]
NIM 811 [DBID]
NIM-811 [DBID]
UNII:96262S4I14 [DBID]
UNII-96262S4I14 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 1293.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 218.5±6.0 kJ/mol
Flash Point: 736.2±34.3 °C
Index of Refraction: 1.469
Molar Refractivity: 328.8±0.3 cm3
#H bond acceptors: 23
#H bond donors: 5
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 13.76
ACD/KOC (pH 5.5): 227.17
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.76
ACD/KOC (pH 7.4): 227.17
Polar Surface Area: 279 Å2
Polarizability: 130.3±0.5 10-24cm3
Surface Tension: 31.9±3.0 dyne/cm
Molar Volume: 1181.3±3.0 cm3

Click to predict properties on the Chemicalize site


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