Found 11 results

Search term: MF = 'C_{52}H_{92}N_{8}O_{12}'
ChemSpider 2D Image | {(3S,6R,9S,12S,15R,18S,21S)-21-(3-Amino-3-oxopropyl)-3-[(2S)-2-butanyl]-6,15,18-triisobutyl-12-isopropyl-2,5,8,11,14,17,20,23-octaoxo-25-undecyl-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9-yl}a cetic acid | C52H92N8O12

{(3S,6R,9S,12S,15R,18S,21S)-21-(3-Amino-3-oxopropyl)-3-[(2S)-2-butanyl]-6,15,18-triisobutyl-12-isopropyl-2,5,8,11,14,17,20,23-octaoxo-25-undecyl-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9-yl}a cetic acid

  • Molecular FormulaC52H92N8O12
  • Average mass1021.333 Da
  • Monoisotopic mass1020.683472 Da
  • ChemSpider ID9978806

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

{(3S,6R,9S,12S,15R,18S,21S)-21-(3-Amino-3-oxopropyl)-3-[(2S)-2-butanyl]-6,15,18-triisobutyl-12-isopropyl-2,5,8,11,14,17,20,23-octaoxo-25-undecyl-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9-yl}a cetic acid [ACD/IUPAC Name]
{(3S,6R,9S,12S,15R,18S,21S)-21-(3-Amino-3-oxopropyl)-3-[(2S)-2-butanyl]-6,15,18-triisobutyl-12-isopropyl-2,5,8,11,14,17,20,23-octaoxo-25-undecyl-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-9-yl}e ssigsäure [German] [ACD/IUPAC Name]
1-Oxa-4,7,10,13,16,19,22-heptaazacyclopentacosane-9-acetic acid, 21-(3-amino-3-oxopropyl)-12-(1-methylethyl)-3-[(1S)-1-methylpropyl]-6,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-25-undecy l-, (3S,6R,9S,12S,15R,18S,21S)- [ACD/Index Name]
Acide {(3S,6R,9S,12S,15R,18S,21S)-21-(3-amino-3-oxopropyl)-3-[(2S)-2-butanyl]-6,15,18-triisobutyl-12-isopropyl-2,5,8,11,14,17,20,23-octaoxo-25-undécyl-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan- 9-yl}acétique [French] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 1284.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 208.0±6.0 kJ/mol
Flash Point: 730.8±34.3 °C
Index of Refraction: 1.464
Molar Refractivity: 271.9±0.3 cm3
#H bond acceptors: 20
#H bond donors: 10
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 3
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 57.95
ACD/KOC (pH 5.5): 237.12
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 1.08
ACD/KOC (pH 7.4): 4.42
Polar Surface Area: 310 Å2
Polarizability: 107.8±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 985.6±3.0 cm3

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