Found 1 result

Search term: 128440954 (Found by CSID)
ChemSpider 2D Image | [(3S,6S,9S,12S,15S,21S,24S,27R,33aS)-12,15-Di[(2S)-2-butanyl]-6-isobutyl-3,21,27-triisopropyl-24-(4-methoxybenzyl)-2,8,11,14,20-pentamethyl-1,4,7,10,13,16,19,22,25,28-decaoxodotriacontahydropyrido[1,2 -d][1,4,7,10,13,16,19,22,25,28]oxanonaazacyclotriacontin-9-yl]acetic acid | C60H97N9O14

[(3S,6S,9S,12S,15S,21S,24S,27R,33aS)-12,15-Di[(2S)-2-butanyl]-6-isobutyl-3,21,27-triisopropyl-24-(4-methoxybenzyl)-2,8,11,14,20-pentamethyl-1,4,7,10,13,16,19,22,25,28-decaoxodotriacontahydropyrido[1,2 -d][1,4,7,10,13,16,19,22,25,28]oxanonaazacyclotriacontin-9-yl]acetic acid

  • Molecular FormulaC60H97N9O14
  • Average mass1168.464 Da
  • Monoisotopic mass1167.715454 Da
  • ChemSpider ID128440954

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

[(3S,6S,9S,12S,15S,21S,24S,27R,33aS)-12,15-Di[(2S)-2-butanyl]-6-isobutyl-3,21,27-triisopropyl-24-(4-methoxybenzyl)-2,8,11,14,20-pentamethyl-1,4,7,10,13,16,19,22,25,28-decaoxodotriacontahydropyrido[1,2 -d][1,4,7,10,13,16,19,22,25,28]oxanonaazacyclotriacontin-9-yl]acetic acid [ACD/IUPAC Name]
[(3S,6S,9S,12S,15S,21S,24S,27R,33aS)-12,15-Di[(2S)-2-butanyl]-6-isobutyl-3,21,27-triisopropyl-24-(4-methoxybenzyl)-2,8,11,14,20-pentamethyl-1,4,7,10,13,16,19,22,25,28-decaoxodotriacontahydropyrido[1,2 -d][1,4,7,10,13,16,19,22,25,28]oxanonaazacyclotriacontin-9-yl]essigsäure [German] [ACD/IUPAC Name]
Acide [(3S,6S,9S,12S,15S,21S,24S,27R,33aS)-12,15-di[(2S)-2-butanyl]-6-isobutyl-3,21,27-triisopropyl-24-(4-méthoxybenzyl)-2,8,11,14,20-pentaméthyl-1,4,7,10,13,16,19,22,25,28-décaoxodotriacontahydropyri do[1,2-d][1,4,7,10,13,16,19,22,25,28]oxanonaazacyclotriacontin-9-yl]acétique [French] [ACD/IUPAC Name]
Pyrido[1,2-d][1,4,7,10,13,16,19,22,25,28]oxanonaazacyclotriacontine-9-acetic acid, dotriacontahydro-24-[(4-methoxyphenyl)methyl]-2,8,11,14,20-pentamethyl-3,21,27-tris(1-methylethyl)-12,15-bis[(1S)-1-m ethylpropyl]-6-(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28-decaoxo-, (3S,6S,9S,12S,15S,21S,24S,27R,33aS)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4475669/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1297.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 203.9±3.0 kJ/mol
Flash Point: 738.6±34.3 °C
Index of Refraction: 1.563
Molar Refractivity: 312.9±0.4 cm3
#H bond acceptors: 23
#H bond donors: 4
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 0.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.34
ACD/LogD (pH 7.4): -1.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 282 Å2
Polarizability: 124.1±0.5 10-24cm3
Surface Tension: 55.8±5.0 dyne/cm
Molar Volume: 963.4±5.0 cm3

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