ChemSpider 2D Image | Isocyclosporin A | C62H111N11O12

Isocyclosporin A

  • Molecular FormulaC62H111N11O12
  • Average mass1202.611 Da
  • Monoisotopic mass1201.841309 Da
  • ChemSpider ID32815229

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 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-34-[(2R,4E)-4-hexen-2-yl]-6,9,18,24-tetraisobutyl-3,21-diisopropyl-4,7,10,12,15,19,25,28-octamethyl-33-(methylamino)-1-oxa-4,7,10,13,16,19,22,25,28,31-d ecaazacyclotetratriacontan-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-34-[(2R,4E)-4-hexen-2-yl]-6,9,18,24-tetraisobutyl-3,21-diisopropyl-4,7,10,12,15,19,25,28-octamethyl-33-(methylamino)-1-oxa-4,7,10,13,16,19,22,25,28,31-d ecaazacyclotetratriacontane-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-34-[(2R,4E)-4-hexén-2-yl]-6,9,18,24-tétraisobutyl-3,21-diisopropyl-4,7,10,12,15,19,25,28-octaméthyl-33-(méthylamino)-1-oxa-4,7,10,13,16,19,22,25,28,31-d écaazacyclotétratriacontane-2,5,8,11,14,17,20,23,26,29,32-undécone [French] [ACD/IUPAC Name]
1-Oxa-4,7,10,13,16,19,22,25,28,31-decaazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone, 30-ethyl-4,7,10,12,15,19,25,28-octamethyl-33-(methylamino)-3,21-bis(1-methylethyl)-34-[(1R,3E)-1- methyl-3-penten-1-yl]-6,9,18,24-tetrakis(2-methylpropyl)-, (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)- [ACD/Index Name]
59865-16-6 [RN]
Isocyclosporin A
Iso Cyclosporin A

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

Density: 1.1±0.1 g/cm3
Boiling Point: 1280.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 192.6±3.0 kJ/mol
Flash Point: 728.2±34.3 °C
Index of Refraction: 1.538
Molar Refractivity: 331.2±0.4 cm3
#H bond acceptors: 23
#H bond donors: 5
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 2.69
ACD/KOC (pH 5.5): 38.52
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 20.70
ACD/KOC (pH 7.4): 296.61
Polar Surface Area: 277 Å2
Polarizability: 131.3±0.5 10-24cm3
Surface Tension: 49.6±5.0 dyne/cm
Molar Volume: 1059.5±5.0 cm3

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