ChemSpider 2D Image | (3R,6R,12S,15S,18S,21S,24R,27R,30S,33S)-12-Ethyl-3-[(1S)-1-hydroxyethyl]-15-[(1R,2R,4E)-1-hydroxy-2-methyl-4-hexen-1-yl]-6,21,24,33-tetraisobutyl-18-isopropyl-1,3,7,10,16,19,22,25,27,30-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 | C62H111N11O13

(3R,6R,12S,15S,18S,21S,24R,27R,30S,33S)-12-Ethyl-3-[(1S)-1-hydroxyethyl]-15-[(1R,2R,4E)-1-hydroxy-2-methyl-4-hexen-1-yl]-6,21,24,33-tetraisobutyl-18-isopropyl-1,3,7,10,16,19,22,25,27,30-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 FormulaC62H111N11O13
  • Average mass1218.611 Da
  • Monoisotopic mass1217.836304 Da
  • ChemSpider ID23249512

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 13 defined stereocentres

More details:

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

(3R,6R,12S,15S,18S,21S,24R,27R,30S,33S)-12-Ethyl-3-[(1S)-1-hydroxyethyl]-15-[(1R,2R,4E)-1-hydroxy-2-methyl-4-hexen-1-yl]-6,21,24,33-tetraisobutyl-18-isopropyl-1,3,7,10,16,19,22,25,27,30-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]
(3R,6R,12S,15S,18S,21S,24R,27R,30S,33S)-12-Ethyl-3-[(1S)-1-hydroxyethyl]-15-[(1R,2R,4E)-1-hydroxy-2-methyl-4-hexen-1-yl]-6,21,24,33-tetraisobutyl-18-isopropyl-1,3,7,10,16,19,22,25,27,30-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]
(3R,6R,12S,15S,18S,21S,24R,27R,30S,33S)-12-Éthyl-3-[(1S)-1-hydroxyéthyl]-15-[(1R,2R,4E)-1-hydroxy-2-méthyl-4-hexén-1-yl]-6,21,24,33-tétraisobutyl-18-isopropyl-1,3,7,10,16,19,22,25,27,30-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, 12-ethyl-3-[(1S)-1-hydroxyethyl]-15-[(1R,2R,4E)-1-hydroxy-2-methyl-4-hexen-1-yl]-1,3,7,10,16,19,22,25 ,27,30-decamethyl-18-(1-methylethyl)-6,21,24,33-tetrakis(2-methylpropyl)-, (3R,6R,12S,15S,18S,21S,24R,27R,30S,33S)- [ACD/Index Name]
12-Ethyl-3-(1-hydroxy-ethyl)-15-(1-hydroxy-2-methyl-hex-4-enyl)-6,21,24,33-tetraisobutyl-18-isopropyl-1,3,7,10,16,19,22,25,27,30-decamethyl-1,4,7,10,13,16,19,22,25,28,31undecaaza-cyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecaone
CHEMBL413867

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

Density: 1.0±0.1 g/cm3
Boiling Point: 1312.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 222.2±6.0 kJ/mol
Flash Point: 747.8±34.3 °C
Index of Refraction: 1.470
Molar Refractivity: 330.3±0.3 cm3
#H bond acceptors: 24
#H bond donors: 6
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 3
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 4.77
ACD/KOC (pH 5.5): 106.40
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 4.77
ACD/KOC (pH 7.4): 106.40
Polar Surface Area: 299 Å2
Polarizability: 131.0±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 1183.0±3.0 cm3

Click to predict properties on the Chemicalize site


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