ChemSpider 2D Image | (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-Ethyl-33-[(1R,2R,3E)-1-hydroxy-2-methyl-3-penten-1-yl]-3,6,9,18,24-pentaisobutyl-21-isopropyl-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 | C62H111N11O12

(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-Ethyl-33-[(1R,2R,3E)-1-hydroxy-2-methyl-3-penten-1-yl]-3,6,9,18,24-pentaisobutyl-21-isopropyl-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 FormulaC62H111N11O12
  • Average mass1202.611 Da
  • Monoisotopic mass1201.841309 Da
  • ChemSpider ID4939506

  • 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)-30-Ethyl-33-[(1R,2R,3E)-1-hydroxy-2-methyl-3-penten-1-yl]-3,6,9,18,24-pentaisobutyl-21-isopropyl-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)-30-Ethyl-33-[(1R,2R,3E)-1-hydroxy-2-methyl-3-penten-1-yl]-3,6,9,18,24-pentaisobutyl-21-isopropyl-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)-30-Éthyl-33-[(1R,2R,3E)-1-hydroxy-2-méthyl-3-pentén-1-yl]-3,6,9,18,24-pentaisobutyl-21-isopropyl-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]
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R,3E)-1-hydroxy-2-methylpent-3-en-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-3,6,9,18,24-pentakis(2-methylpropyl)-21-(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
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,3E)-1-hydroxy-2-methyl-3-penten-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-21-(1-me thylethyl)-3,6,9,18,24-pentakis(2-methylpropyl)-, (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)- [ACD/Index 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,3E)-1-hydroxy-2-methyl-3-penten-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-21-(1-methylethyl)-3,6,9,18,24-pentakis(2-methylpropyl)-, (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(1R,2R,3E)-1-hydroxy-2-methylpent-3-en-1-yl]-1,4,7,10,12,15,19,25,28-nonamethyl-3,6,9,18,24-pentakis(2-methylpropyl)-21-(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-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,3E)-1-HYDROXY-2-METHYLPENT-3-EN-1-YL]-21-ISOPROPYL-1,4,7,10,12,15,19,25,28-NONAMETHYL-3,6,9,18,24-PENTAKIS(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
(R-(R*,R*-(E)))-Cyclic(L-alanyl-D-alanyl-N-methyl-L-leucyl-N-methyl-L-leucyl-N-methyl-L-valyl-3-hydroxy-N,4-dimethyl-L-2-amino-6-octenoyl-L-α-aminobutyryl-N-methylglycyl-N-methyl-L-leucyl-L-valyl-N-methyl-L-leucyl)
104250-72-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 1590 [DBID]
DRG-0275 [DBID]
NSC 290193 [DBID]
Sang 35 [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: 1290.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 218.0±6.0 kJ/mol
Flash Point: 734.5±34.3 °C
Index of Refraction: 1.467
Molar Refractivity: 328.9±0.3 cm3
#H bond acceptors: 23
#H bond donors: 5
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 17.74
ACD/KOC (pH 5.5): 272.46
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 17.74
ACD/KOC (pH 7.4): 272.46
Polar Surface Area: 279 Å2
Polarizability: 130.4±0.5 10-24cm3
Surface Tension: 31.4±3.0 dyne/cm
Molar Volume: 1186.0±3.0 cm3

Click to predict properties on the Chemicalize site


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