ChemSpider 2D Image | (3S,6S,9R,12R,15S,18S,21R,24S,30S)-30-Ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methyl-4-hexen-1-yl]-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,22,25,28-decamethyl-1,4,7,10,13,16,19,22,25,28,31 -undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone | C63H113N11O12

(3S,6S,9R,12R,15S,18S,21R,24S,30S)-30-Ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methyl-4-hexen-1-yl]-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,22,25,28-decamethyl-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 FormulaC63H113N11O12
  • Average mass1216.638 Da
  • Monoisotopic mass1215.857056 Da
  • ChemSpider ID4940898

  • 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,9R,12R,15S,18S,21R,24S,30S)-30-Ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methyl-4-hexen-1-yl]-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,22,25,28-decamethyl-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,9R,12R,15S,18S,21R,24S,30S)-30-Ethyl-33-[(1R,2R,4E)-1-hydroxy-2-methyl-4-hexen-1-yl]-6,9,18,24-tetraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,22,25,28-decamethyl-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,9R,12R,15S,18S,21R,24S,30S)-30-Éthyl-33-[(1R,2R,4E)-1-hydroxy-2-méthyl-4-hexén-1-yl]-6,9,18,24-tétraisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,22,25,28-décaméthyl-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-33-[(1R,2R,4E)-1-hydroxy-2-methyl-4-hexen-1-yl]-1,4,7,10,12,15,19,22,25,28-decamethyl-3,21-b is(1-methylethyl)-6,9,18,24-tetrakis(2-methylpropyl)-, (3S,6S,9R,12R,15S,18S,21R,24S,30S)- [ACD/Index Name]
5-(N-methyl-D-valine)cyclosporine A
83602-39-5 [RN]
CsH cyclosporin
Cyclo[L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-D-valyl-(3R,4R,6E)-6,7-didehydro-3-hydroxy-N,4-dimethyl-L-2-aminooctanoyl-L-2-aminobutanoyl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methyl-L-leucyl]
Cyclosporin A der.
Cyclosporin A, 5-(N-methyl-D-valine)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS081105 [DBID]
AIDS-081105 [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: 1282.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 216.3±6.0 kJ/mol
Flash Point: 729.1±34.3 °C
Index of Refraction: 1.469
Molar Refractivity: 333.8±0.3 cm3
#H bond acceptors: 23
#H bond donors: 4
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 36.03
ACD/KOC (pH 5.5): 452.46
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 36.03
ACD/KOC (pH 7.4): 452.46
Polar Surface Area: 270 Å2
Polarizability: 132.3±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 1198.6±3.0 cm3

Click to predict properties on the Chemicalize site


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