ChemSpider 2D Image | Ciclosporin | C62H111N11O12

Ciclosporin

  • Molecular FormulaC62H111N11O12
  • Average mass1202.611 Da
  • Monoisotopic mass1201.841309 Da
  • ChemSpider ID4447449
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 12 defined stereocentres


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Featured data source



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

Ciclosporin [BAN] [INN] [JP15] [Wiki]
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-Ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methyl-4-hexen-1-yl]-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,3 1-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-[(1R,2R,4E)-1-hydroxy-2-methyl-4-hexen-1-yl]-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonamethyl-1,4,7,10,13,16,19,22,25,28,3 1-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-[(1R,2R,4E)-1-hydroxy-2-méthyl-4-hexén-1-yl]-6,9,18,24-tétraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonaméthyl-1,4,7,10,13,16,19,22,25,28,3 1-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,33S)-30-Ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methyl-4-hexen-1-yl]-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
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-Ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-3,21-bis(1-methylethyl)-6,9,18,24-tetrakis(2-methylpropyl)-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]
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-3,21-bis(1-methylethyl)-6,9,18,24-tetrakis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-éthyl-33-[(1R,2R,4E)-1-hydroxy-2-méthylhex-4-én-1-yl]-1,4,7,10,12,15,19,25,28-nonaméthyl-3,21-bis(1-méthyléthyl)-6,9,18,24-tétrakis(2-méthylpropyl)-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]
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-Ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-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
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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AIDS-000146 [DBID]
AIDS073398 [DBID]
AIDS-073398 [DBID]
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C3662_SIGMA [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 1293.8±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: 736.3±34.3 °C
Index of Refraction: 1.468
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: 130.4±0.5 10-24cm3
Surface Tension: 31.6±3.0 dyne/cm
Molar Volume: 1183.6±3.0 cm3

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