ChemSpider 2D Image | (3S,6S,9S,12R,15S,18S,21S,24S,30S)-30-Ethyl-33-[(1R,4E)-1-hydroxy-2,2-dimethyl-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-u ndecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone | C63H113N11O12

(3S,6S,9S,12R,15S,18S,21S,24S,30S)-30-Ethyl-33-[(1R,4E)-1-hydroxy-2,2-dimethyl-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-u ndecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

  • Molecular FormulaC63H113N11O12
  • Average mass1216.638 Da
  • Monoisotopic mass1215.857056 Da
  • ChemSpider ID34525033

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 11 defined stereocentres

More details:

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

(3S,6S,9S,12R,15S,18S,21S,24S,30S)-30-Ethyl-33-[(1R,4E)-1-hydroxy-2,2-dimethyl-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-u ndecaazacyclotritriacontan-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)-30-Ethyl-33-[(1R,4E)-1-hydroxy-2,2-dimethyl-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-u ndecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone [ACD/IUPAC Name]
(3S,6S,9S,12R,15S,18S,21S,24S,30S)-30-Éthyl-33-[(1R,4E)-1-hydroxy-2,2-diméthyl-4-hexén-1-yl]-6,9,18,24-tétraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,25,28-nonaméthyl-1,4,7,10,13,16,19,22,25,28,31-u ndécaazacyclotritriacontane-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-33-[(1R,4E)-1-hydroxy-2,2-dimethyl-4-hexen-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-3,21-bis (1-methylethyl)-6,9,18,24-tetrakis(2-methylpropyl)-, (3S,6S,9S,12R,15S,18S,21S,24S,30S)- [ACD/Index Name]
(3S,6S,9S,12R,15S,18S,21S,24S,30S)-30-ETHYL-33-[(1R,4E)-1-HYDROXY-2,2-DIMETHYLHEX-4-EN-1-YL]-3,21-DIISOPROPYL-1,4,7,10,12,15,19,25,28-NONAMETHYL-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-UNDECONE
114865-22-4 [RN]
Bm2t-Cyclosporin A
Cyclosporin A, 4-(2-butenyl)-4,4,N-trimethylthreonine(1)-

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

Density: 1.0±0.1 g/cm3
Boiling Point: 1294.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 218.7±6.0 kJ/mol
Flash Point: 736.9±34.3 °C
Index of Refraction: 1.468
Molar Refractivity: 333.5±0.3 cm3
#H bond acceptors: 23
#H bond donors: 5
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 28.31
ACD/KOC (pH 5.5): 380.73
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 28.31
ACD/KOC (pH 7.4): 380.72
Polar Surface Area: 279 Å2
Polarizability: 132.2±0.5 10-24cm3
Surface Tension: 31.6±3.0 dyne/cm
Molar Volume: 1199.8±3.0 cm3

Click to predict properties on the Chemicalize site


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