Found 1 result

Search term: 78441159 (Found by CSID)
ChemSpider 2D Image | N-Methyl-L-valyl-N-{(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-27-[(1R)-1-hydroxyethyl]-6-[(R)-hydroxy(phenyl)methyl]-21-isobutyl-3,9,15,18,24-pentaisopropyl-12-[(4-methoxy-1H-indol-3-yl)methyl]-13,16 ,22,28,31-pentamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl}-L-valinamide | C75H119N13O16

N-Methyl-L-valyl-N-{(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-27-[(1R)-1-hydroxyethyl]-6-[(R)-hydroxy(phenyl)methyl]-21-isobutyl-3,9,15,18,24-pentaisopropyl-12-[(4-methoxy-1H-indol-3-yl)methyl]-13,16 ,22,28,31-pentamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl}-L-valinamide

  • Molecular FormulaC75H119N13O16
  • Average mass1458.825 Da
  • Monoisotopic mass1457.889771 Da
  • ChemSpider ID78441159

  • defined stereocentres - 15 of 15 defined stereocentres

More details:

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

L-Valinamide, N-methyl-L-valyl-N-[(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-27-[(1R)-1-hydroxyethyl]-6-[(R)-hydroxyphenylmethyl]-12-[(4-methoxy-1H-indol-3-yl)methyl]-13,16,22,28,31-pentamethyl-3,9,15 ,18,24-pentakis(1-methylethyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacont-30-yl]- [ACD/Index Name]
N-Methyl-L-valyl-N-{(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-27-[(1R)-1-hydroxyethyl]-6-[(R)-hydroxy(phenyl)methyl]-21-isobutyl-3,9,15,18,24-pentaisopropyl-12-[(4-methoxy-1H-indol-3-yl)methyl]-13,16 ,22,28,31-pentamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl}-L-valinamid [German] [ACD/IUPAC Name]
N-Methyl-L-valyl-N-{(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-27-[(1R)-1-hydroxyethyl]-6-[(R)-hydroxy(phenyl)methyl]-21-isobutyl-3,9,15,18,24-pentaisopropyl-12-[(4-methoxy-1H-indol-3-yl)methyl]-13,16 ,22,28,31-pentamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriacontan-30-yl}-L-valinamide [ACD/IUPAC Name]
N-Méthyl-L-valyl-N-{(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,31R)-27-[(1R)-1-hydroxyéthyl]-6-[(R)-hydroxy(phényl)méthyl]-21-isobutyl-3,9,15,18,24-pentaisopropyl-12-[(4-méthoxy-1H-indol-3-yl)méthyl]-13,16 ,22,28,31-pentaméthyl-2,5,8,11,14,17,20,23,26,29-décaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohéntriacontan-30-yl}-L-valinamide [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4467358/
ohmyungsamycin A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1527.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 247.5±3.0 kJ/mol
Flash Point: 877.7±34.3 °C
Index of Refraction: 1.582
Molar Refractivity: 395.5±0.4 cm3
#H bond acceptors: 29
#H bond donors: 11
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: 2.45
ACD/LogD (pH 5.5): -1.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 10.87
Polar Surface Area: 389 Å2
Polarizability: 156.8±0.5 10-24cm3
Surface Tension: 58.5±5.0 dyne/cm
Molar Volume: 1185.1±5.0 cm3

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