ChemSpider 2D Image | (1S,5R,7S,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-Amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-33-benzyl-14-(4-bromobenzyl)-30-[(1S,2E,4E)-5-(4-bromophenyl)-1-hydroxy-3-methyl-2,4-penta dien-1-yl]-5-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-2,8,12,15,18,21,24,27,31,34,37,40,44,46-tetradecaazatricyclo[21.18.6.1~43,46~]octatet raconta-43(48),44-diene-7-carboxylic acid | C69H86Br2N16O22

(1S,5R,7S,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-Amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-33-benzyl-14-(4-bromobenzyl)-30-[(1S,2E,4E)-5-(4-bromophenyl)-1-hydroxy-3-methyl-2,4-penta dien-1-yl]-5-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-2,8,12,15,18,21,24,27,31,34,37,40,44,46-tetradecaazatricyclo[21.18.6.143,46]octatet raconta-43(48),44-diene-7-carboxylic acid

  • Molecular FormulaC69H86Br2N16O22
  • Average mass1651.323 Da
  • Monoisotopic mass1648.446899 Da
  • ChemSpider ID24603664

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 15 of 15 defined stereocentres

More details:

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

(1S,5R,7S,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-Amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-33-benzyl-14-(4-brombenzyl)-30-[(1S,2E,4E)-5-(4-bromphenyl)-1-hydroxy-3-methyl-2,4-pentadi ;en-1-yl]-5-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-2,8,12,15,18,21,24,27,31,34,37,40,44,46-tetradecaazatricyclo[21.18.6.143,46]octatetra ;conta-43(48),44-dien-7-carbonsäure [German] [ACD/IUPAC Name]
(1S,5R,7S,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-Amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-33-benzyl-14-(4-bromobenzyl)-30-[(1S,2E,4E)-5-(4-bromophenyl)-1-hydroxy-3-methyl-2,4-penta ;dien-1-yl]-5-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-2,8,12,15,18,21,24,27,31,34,37,40,44,46-tetradecaazatricyclo[21.18.6.143,46]octatet raconta-43(48),44-diene-7-carboxylic acid [ACD/IUPAC Name]
2,8,12,15,18,21,24,27,31,34,37,40,44,46-Tetradecaazatricyclo[21.18.6.143,46]octatetraconta-43(48),44-diene-7-carboxylic acid, 17-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-20-(2-amino-2-oxoethyl)-30-[(1S,2 E,4E)-5-(4-bromophenyl)-1-hydroxy-3-methyl-2,4-pentadien-1-yl]-14-[(4-bromophenyl)methyl]-5-hydroxy-39-[(1S)-1-hydroxyethyl]-26,36-bis(hydroxymethyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodecaoxo-33-(ph ;enylmethyl)-, (1S,5R,7S,14S,17S,20S,23R,26S, [ACD/Index Name]
Acide (1S,5R,7S,14S,17S,20S,23R,26S,30S,33S,36S,39S)-17-[(1R)-2-amino-1-hydroxy-2-oxoéthyl]-20-(2-amino-2-oxoéthyl)-33-benzyl-14-(4-bromobenzyl)-30-[(1S,2E,4E)-5-(4-bromophényl)-1-hydroxy-3-méthyl-2,4 ;-pentadién-1-yl]-5-hydroxy-39-[(1S)-1-hydroxyéthyl]-26,36-bis(hydroxyméthyl)-3,9,13,16,19,22,25,28,32,35,38,41-dodécaoxo-2,8,12,15,18,21,24,27,31,34,37,40,44,46-tétradécaazatricyclo[21.18.6.143,46]o ctatétraconta-43(48),44-diène-7-carboxylique [French] [ACD/IUPAC Name]
Theonellamide F

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

Density: 1.7±0.1 g/cm3
Boiling Point: 2068.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 364.6±3.0 kJ/mol
Flash Point: 1204.8±34.3 °C
Index of Refraction: 1.705
Molar Refractivity: 386.3±0.5 cm3
#H bond acceptors: 38
#H bond donors: 23
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: -9.31
ACD/LogD (pH 5.5): -10.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 612 Å2
Polarizability: 153.1±0.5 10-24cm3
Surface Tension: 71.8±7.0 dyne/cm
Molar Volume: 993.4±7.0 cm3

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