ChemSpider 2D Image | (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R,4E)-1,6-Dihydroxy-2-methyl-4-hexen-1-yl]-30-ethyl-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 | C62H111N11O13

(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R,4E)-1,6-Dihydroxy-2-methyl-4-hexen-1-yl]-30-ethyl-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

  • Molecular FormulaC62H111N11O13
  • Average mass1218.611 Da
  • Monoisotopic mass1217.836304 Da
  • ChemSpider ID8829284

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 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)-33-[(1R,2R,4E)-1,6-Dihydroxy-2-methyl-4-hexen-1-yl]-30-ethyl-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-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)-33-[(1R,2R,4E)-1,6-Dihydroxy-2-methyl-4-hexen-1-yl]-30-ethyl-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 [ACD/IUPAC Name]
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-33-[(1R,2R,4E)-1,6-Dihydroxy-2-méthyl-4-hexén-1-yl]-30-éthyl-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-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, 33-[(1R,2R,4E)-1,6-dihydroxy-2-methyl-4-hexen-1-yl]-30-ethyl-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,33S)- [ACD/Index Name]
6-[(2S,3R,4R,6E)-3,8-dihydroxy-4-methyl-2-(methylamino)-6-octenoic acid]cyclosporin
89270-28-0 [RN]
AM1
Csa M17
cyclosporin A metabolite M17
Cyclosporin AM 1
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

OL 17 [DBID]
  • Miscellaneous

    • Chemical Class:

      A cyclosporin A derivative that is cyclosporin A in which residue 1 [(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic aci; d] has undergone allylic oxidation to give the corresponding prima ry allylic alcohol. It specifically inhibits growth of renal cells in culture. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:140154
      A cyclosporin A derivative that is cyclosporin A in which residue 1 [(2S,3R,4R,6E)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoic acid] has undergone allylic oxidation to give the corresponding primary allylic alcohol. It specifically inhibits growth of renal cells in culture. ChEBI CHEBI:140154

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

Density: 1.0±0.1 g/cm3
Boiling Point: 1325.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 224.6±6.0 kJ/mol
Flash Point: 755.3±34.3 °C
Index of Refraction: 1.471
Molar Refractivity: 330.4±0.3 cm3
#H bond acceptors: 24
#H bond donors: 6
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 1.99
ACD/KOC (pH 5.5): 57.01
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 1.99
ACD/KOC (pH 7.4): 57.01
Polar Surface Area: 299 Å2
Polarizability: 131.0±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 1181.1±3.0 cm3

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