ChemSpider 2D Image | 3-[(6S,9S,12E,15S,18Z,21S,32S,38aS)-21-Benzyl-12,18-diethylidene-35-hydroxy-9-[(1R)-1-hydroxyethyl]-15-(hydroxymethyl)-5,8,11,14,17,20,23,28,31,34,38-undecaoxo-6-(2-phenylethyl)-36-(2,4,5-trihydroxy-7 -methyloctyl)hexatriacontahydro-1H,5H-dipyrrolo[2,1-c:2',1'-x][1,4,7,10,13,16,19,22,25,28,31]undecaazacyclotetratriacontin-32-yl]propanamide | C63H90N12O18

3-[(6S,9S,12E,15S,18Z,21S,32S,38aS)-21-Benzyl-12,18-diethylidene-35-hydroxy-9-[(1R)-1-hydroxyethyl]-15-(hydroxymethyl)-5,8,11,14,17,20,23,28,31,34,38-undecaoxo-6-(2-phenylethyl)-36-(2,4,5-trihydroxy-7 -methyloctyl)hexatriacontahydro-1H,5H-dipyrrolo[2,1-c:2',1'-x][1,4,7,10,13,16,19,22,25,28,31]undecaazacyclotetratriacontin-32-yl]propanamide

  • Molecular FormulaC63H90N12O18
  • Average mass1303.458 Da
  • Monoisotopic mass1302.649658 Da
  • ChemSpider ID78445510

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 13 defined stereocentres

More details:

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

1H,5H-Dipyrrolo[2,1-c:2',1'-x][1,4,7,10,13,16,19,22,25,28,31]undecaazacyclotetratriacontine-32-propanamide, 12,18-diethylidenehexatriacontahydro-35-hydroxy-9-[(1R)-1-hydroxyethyl]-15-(hydroxymethyl)-5 ,8,11,14,17,20,23,28,31,34,38-undecaoxo-6-(2-phenylethyl)-21-(phenylmethyl)-36-(2,4,5-trihydroxy-7-methyloctyl)-, (6S,9S,12E,15S,18Z,21S,32S,38aS)- [ACD/Index Name]
3-[(6S,9S,12E,15S,18Z,21S,32S,38aS)-21-Benzyl-12,18-diethyliden-35-hydroxy-9-[(1R)-1-hydroxyethyl]-15-(hydroxymethyl)-5,8,11,14,17,20,23,28,31,34,38-undecaoxo-6-(2-phenylethyl)-36-(2,4,5-trihydroxy-7- methyloctyl)hexatriacontahydro-1H,5H-dipyrrolo[2,1-c:2',1'-x][1,4,7,10,13,16,19,22,25,28,31]undecaazacyclotetratriacontin-32-yl]propanamid [German] [ACD/IUPAC Name]
3-[(6S,9S,12E,15S,18Z,21S,32S,38aS)-21-Benzyl-12,18-diethylidene-35-hydroxy-9-[(1R)-1-hydroxyethyl]-15-(hydroxymethyl)-5,8,11,14,17,20,23,28,31,34,38-undecaoxo-6-(2-phenylethyl)-36-(2,4,5-trihydroxy-7 -methyloctyl)hexatriacontahydro-1H,5H-dipyrrolo[2,1-c:2',1'-x][1,4,7,10,13,16,19,22,25,28,31]undecaazacyclotetratriacontin-32-yl]propanamide [ACD/IUPAC Name]
3-[(6S,9S,12E,15S,18Z,21S,32S,38aS)-21-Benzyl-12,18-diéthylidène-35-hydroxy-9-[(1R)-1-hydroxyéthyl]-15-(hydroxyméthyl)-5,8,11,14,17,20,23,28,31,34,38-undécaoxo-6-(2-phényléthyl)-36-(2,4,5-trihydroxy-7 -méthyloctyl)hexatriacontahydro-1H,5H-dipyrrolo[2,1-c:2',1'-x][1,4,7,10,13,16,19,22,25,28,31]undécaazacyclotétratriacontin-32-yl]propanamide [French] [ACD/IUPAC Name]
pahayokolide B

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1722.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 287.4±3.0 kJ/mol
Flash Point: 995.5±34.3 °C
Index of Refraction: 1.638
Molar Refractivity: 335.4±0.4 cm3
#H bond acceptors: 30
#H bond donors: 17
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: -8.57
ACD/LogD (pH 5.5): -6.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 467 Å2
Polarizability: 133.0±0.5 10-24cm3
Surface Tension: 78.0±5.0 dyne/cm
Molar Volume: 933.1±5.0 cm3

Click to predict properties on the Chemicalize site


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