ChemSpider 2D Image | N-Methyl-L-leucyl-N-[(3S,10E)-4-{(3S,8S)-6-[(2R)-2-(L-alanylamino)propanoyl]-2,5,10-trimethyl-3-(methylamino)-8-[(N-methyl-L-leucyl)amino]-4,7-dioxo-10-undecen-5-yl}-4-[(2S,3R)-2-amino-3-hydroxybutano yl]-3-formyl-7-hydroxy-8-methyl-1,6-bis(methylamino)-2,5-dioxo-10-dodecen-3-yl]-N-methyl-L-leucinamide | C62H111N11O13

N-Methyl-L-leucyl-N-[(3S,10E)-4-{(3S,8S)-6-[(2R)-2-(L-alanylamino)propanoyl]-2,5,10-trimethyl-3-(methylamino)-8-[(N-methyl-L-leucyl)amino]-4,7-dioxo-10-undecen-5-yl}-4-[(2S,3R)-2-amino-3-hydroxybutano yl]-3-formyl-7-hydroxy-8-methyl-1,6-bis(methylamino)-2,5-dioxo-10-dodecen-3-yl]-N-methyl-L-leucinamide

  • Molecular FormulaC62H111N11O13
  • Average mass1218.611 Da
  • Monoisotopic mass1217.836304 Da
  • ChemSpider ID4948219

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 16 defined stereocentres

More details:

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

L-glycero-Octos-4-ulose, 3-[(2S,3R)-2-amino-3-hydroxy-1-oxobutyl]-3-[(4S)-2-[(2R)-2-[[(2S)-2-amino-1-oxopropyl]amino]-1-oxopropyl]-1,6-dimethyl-1-[(2S)-3-methyl-2-(methylamino)-1-oxobutyl]-4-[[(2S)-4- methyl-2-(methylamino)-1-oxopentyl]amino]-3-oxo-6-hepten-1-yl]-7-[(2E)-2-buten-1-yl]-2,3,5,7,8-pentadeoxy-5-(methylamino)-2-[2-(methylamino)acetyl]-2-[methyl[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(methyla mino)-1-oxopentyl]amino]-1-oxopentyl]amino]- [ACD/Index Name]
N-Methyl-L-leucyl-N-[(3S,10E)-4-{(3S,8S)-6-[(2R)-2-(L-alanylamino)propanoyl]-2,5,10-trimethyl-3-(methylamino)-8-[(N-methyl-L-leucyl)amino]-4,7-dioxo-10-undecen-5-yl}-4-[(2S,3R)-2-amino-3-hydroxybutano yl]-3-formyl-7-hydroxy-8-methyl-1,6-bis(methylamino)-2,5-dioxo-10-dodecen-3-yl]-N-methyl-L-leucinamid [German] [ACD/IUPAC Name]
N-Methyl-L-leucyl-N-[(3S,10E)-4-{(3S,8S)-6-[(2R)-2-(L-alanylamino)propanoyl]-2,5,10-trimethyl-3-(methylamino)-8-[(N-methyl-L-leucyl)amino]-4,7-dioxo-10-undecen-5-yl}-4-[(2S,3R)-2-amino-3-hydroxybutano yl]-3-formyl-7-hydroxy-8-methyl-1,6-bis(methylamino)-2,5-dioxo-10-dodecen-3-yl]-N-methyl-L-leucinamide [ACD/IUPAC Name]
N-Méthyl-L-leucyl-N-[(3S,10E)-4-{(3S,8S)-6-[(2R)-2-(L-alanylamino)propanoyl]-2,5,10-triméthyl-3-(méthylamino)-8-[(N-méthyl-L-leucyl)amino]-4,7-dioxo-10-undécén-5-yl}-4-[(2S,3R)-2-amino-3-hydroxybutano yl]-3-formyl-7-hydroxy-8-méthyl-1,6-bis(méthylamino)-2,5-dioxo-10-dodécén-3-yl]-N-méthyl-L-leucinamide [French] [ACD/IUPAC Name]
(2S)-N-[(2S,9E)-3-[(2S,3R)-2-AMINO-3-HYDROXYBUTANOYL]-3-[(3S,8S)-6-[(2R)-2-[(2S)-2-AMINOPROPANAMIDO]PROPANOYL]-2,5,10-TRIMETHYL-8-[(2S)-4-METHYL-2-(METHYLAMINO)PENTANAMIDO]-3-(METHYLAMINO)-4,7-DIOXOUNDEC-10-EN-5-YL]-6-HYDROXY-7-METHYL-5-(METHYLAMINO)-2-[2-(METHYLAMINO)ACETYL]-1,4-DIOXOUNDEC-9-EN-2-YL]-N,4-DIMETHYL-2-[(2S)-4-METHYL-2-(METHYLAMINO)PENTANAMIDO]PENTANAMIDE
153049-50-4 [RN]
Cyclosporin A, 4-L-leucine-7-L-threonine-10-L-leucine-

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

FR 901459 [DBID]
FR-901459 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 1233.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 207.1±6.0 kJ/mol
Flash Point: 699.7±34.3 °C
Index of Refraction: 1.517
Molar Refractivity: 331.2±0.3 cm3
#H bond acceptors: 24
#H bond donors: 14
#Freely Rotating Bonds: 43
#Rule of 5 Violations: 4
ACD/LogP: 26.79
ACD/LogD (pH 5.5): 7.82
ACD/BCF (pH 5.5): 12014.10
ACD/KOC (pH 5.5): 333.04
ACD/LogD (pH 7.4): 10.15
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 70306.09
Polar Surface Area: 380 Å2
Polarizability: 131.3±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 1095.7±3.0 cm3

Click to predict properties on the Chemicalize site


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