ChemSpider 2D Image | (6S,9S,12S,15R,18S,24S,26aS,32S,35S,42S,44aS,49aS)-18-Benzyl-42-[(2S)-2-butanyl]-6-isobutyl-9,24,35-triisopropyl-21-(methoxymethyl)-10,12,15,16,19,22,25,32,38,43-decamethyl-39-(4-pentyn-1-yl)triaconta hydro-1H,31H-tripyrrolo[1,2-g:1',2'-e_1_:1'',2''-h_1_][1,4,7,10,13,16,19,22,25,28,31,34,37,40]oxatridecaazacyclotritetracontine-5,8,11,14,17,20,23,26,31,34,37,41,44,49(35H,38H,49aH)-tetradecone | C79H125N13O16

(6S,9S,12S,15R,18S,24S,26aS,32S,35S,42S,44aS,49aS)-18-Benzyl-42-[(2S)-2-butanyl]-6-isobutyl-9,24,35-triisopropyl-21-(methoxymethyl)-10,12,15,16,19,22,25,32,38,43-decamethyl-39-(4-pentyn-1-yl)triaconta hydro-1H,31H-tripyrrolo[1,2-g:1',2'-e1:1'',2''-h1][1,4,7,10,13,16,19,22,25,28,31,34,37,40]oxatridecaazacyclotritetracontine-5,8,11,14,17,20,23,26,31,34,37,41,44,49(35H,38H,49aH)-tetradecone

  • Molecular FormulaC79H125N13O16
  • Average mass1512.915 Da
  • Monoisotopic mass1511.936768 Da
  • ChemSpider ID78445515

  • defined stereocentres - 13 of 16 defined stereocentres

More details:

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

(6S,9S,12S,15R,18S,24S,26aS,32S,35S,42S,44aS,49aS)-18-Benzyl-42-[(2S)-2-butanyl]-6-isobutyl-9,24,35-triisopropyl-21-(methoxymethyl)-10,12,15,16,19,22,25,32,38,43-decamethyl-39-(4-pentin-1-yl)triaconta ;hydro-1H,31H-tripyrrolo[1,2-g:1',2'-e1:1'',2''-h1][1,4,7,10,13,16,19,22,25,28,31,34,37,40]oxatridecaazacyclotritetracontin-5,8,11,14,17,20,23,26,31,34,37,41,44,49(35H,38H,49aH)-tetradecon [German] [ACD/IUPAC Name]
(6S,9S,12S,15R,18S,24S,26aS,32S,35S,42S,44aS,49aS)-18-Benzyl-42-[(2S)-2-butanyl]-6-isobutyl-9,24,35-triisopropyl-21-(methoxymethyl)-10,12,15,16,19,22,25,32,38,43-decamethyl-39-(4-pentyn-1-yl)triaconta ;hydro-1H,31H-tripyrrolo[1,2-g:1',2'-e1:1'',2''-h1][1,4,7,10,13,16,19,22,25,28,31,34,37,40]oxatridecaazacyclotritetracontine-5,8,11,14,17,20,23,26,31,34,37,41,44,49(35H,38H,49aH)-tetradecone [ACD/IUPAC Name]
(6S,9S,12S,15R,18S,24S,26aS,32S,35S,42S,44aS,49aS)-18-Benzyl-42-[(2S)-2-butanyl]-6-isobutyl-9,24,35-triisopropyl-21-(méthoxyméthyl)-10,12,15,16,19,22,25,32,38,43-décaméthyl-39-(4-pentyn-1-yl)triaconta ;hydro-1H,31H-tripyrrolo[1,2-g:1',2'-e1:1'',2''-h1][1,4,7,10,13,16,19,22,25,28,31,34,37,40]oxatridécaazacyclotritétracontine-5,8,11,14,17,20,23,26,31,34,37,41,44,49(35H,38H,49aH)-tétradécone [French] [ACD/IUPAC Name]
1H,31H-Tripyrrolo[1,2-g:1',2'-e1:1'',2''-h1][1,4,7,10,13,16,19,22,25,28,31,34,37,40]oxatridecaazacyclotritetracontine-5,8,11,14,17,20,23,26,31,34,37,41,44,49(35H,38H,49aH)-tetradecone, triacontahy dro-21-(methoxymethyl)-10,12,15,16,19,22,25,32,38,43-decamethyl-9,24,35-tris(1-methylethyl)-42-[(1S)-1-methylpropyl]-6-(2-methylpropyl)-39-(4-pentyn-1-yl)-18-(phenylmethyl)-, (6S,9S,12S,15R,18S,24S,26 aS,32S,35S,42S,44aS,49aS)- [ACD/Index Name]
malevamide C

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1494.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 231.7±3.0 kJ/mol
Flash Point: 857.7±34.3 °C
Index of Refraction: 1.576
Molar Refractivity: 408.6±0.4 cm3
#H bond acceptors: 29
#H bond donors: 4
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: -0.42
ACD/LogD (pH 5.5): 0.45
ACD/BCF (pH 5.5): 1.29
ACD/KOC (pH 5.5): 41.66
ACD/LogD (pH 7.4): 0.45
ACD/BCF (pH 7.4): 1.29
ACD/KOC (pH 7.4): 41.66
Polar Surface Area: 335 Å2
Polarizability: 162.0±0.5 10-24cm3
Surface Tension: 58.5±5.0 dyne/cm
Molar Volume: 1234.1±5.0 cm3

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