ChemSpider 2D Image | (2S)-N-[(9S,12S,18S,21S)-33-Amino-5-hydroxy-12-(1-hydroxy-2-methylpropyl)-18,21-diisobutyl-7,15,15,24,24,27,27-heptamethyl-3,10,13,16,19,22,25,28,33-nonaoxo-11,14,17,20,23,26,29-heptaazatritriacontan- 9-yl]-4-methyl-1-[(2E,4S)-4-methyl-2-hexenoyl]-2-pyrrolidinecarboxamide | C58H102N10O13

(2S)-N-[(9S,12S,18S,21S)-33-Amino-5-hydroxy-12-(1-hydroxy-2-methylpropyl)-18,21-diisobutyl-7,15,15,24,24,27,27-heptamethyl-3,10,13,16,19,22,25,28,33-nonaoxo-11,14,17,20,23,26,29-heptaazatritriacontan- 9-yl]-4-methyl-1-[(2E,4S)-4-methyl-2-hexenoyl]-2-pyrrolidinecarboxamide

  • Molecular FormulaC58H102N10O13
  • Average mass1147.490 Da
  • Monoisotopic mass1146.762817 Da
  • ChemSpider ID4952894

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 10 defined stereocentres

More details:

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

(2S)-N-[(9S,12S,18S,21S)-33-Amino-5-hydroxy-12-(1-hydroxy-2-methylpropyl)-18,21-diisobutyl-7,15,15,24,24,27,27-heptamethyl-3,10,13,16,19,22,25,28,33-nonaoxo-11,14,17,20,23,26,29-heptaazatritriacontan- 9-yl]-4-methyl-1-[(2E,4S)-4-methyl-2-hexenoyl]-2-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
(2S)-N-[(9S,12S,18S,21S)-33-Amino-5-hydroxy-12-(1-hydroxy-2-methylpropyl)-18,21-diisobutyl-7,15,15,24,24,27,27-heptamethyl-3,10,13,16,19,22,25,28,33-nonaoxo-11,14,17,20,23,26,29-heptaazatritriacontan- 9-yl]-4-methyl-1-[(2E,4S)-4-methyl-2-hexenoyl]-2-pyrrolidinecarboxamide [ACD/IUPAC Name]
(2S)-N-[(9S,12S,18S,21S)-33-Amino-5-hydroxy-12-(1-hydroxy-2-méthylpropyl)-18,21-diisobutyl-7,15,15,24,24,27,27-heptaméthyl-3,10,13,16,19,22,25,28,33-nonaoxo-11,14,17,20,23,26,29-heptaazatritriacontan- 9-yl]-4-méthyl-1-[(2E,4S)-4-méthyl-2-hexenoyl]-2-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
(2S)-N-[(1S)-1-[(1-{[(1S)-1-{[(1S)-1-{[1-({1-[(3-CARBAMOYLPROPYL)CARBAMOYL]-1-METHYLETHYL}CARBAMOYL)-1-METHYLETHYL]CARBAMOYL}-3-METHYLBUTYL]CARBAMOYL}-3-METHYLBUTYL]CARBAMOYL}-1-METHYLETHYL)CARBAMOYL]-2-HYDROXY-3-METHYLBUTYL]-6-HYDROXY-4-METHYL-2-{[(2S)-4-METHYL-1-[(2E,4S)-4-METHYLHEX-2-ENOYL]PYRROLIDIN-2-YL]FORMAMIDO}-8-OXODECANAMIDE
39405-64-6 [RN]
A 20668 (antibiotic)
Antibiotic A 20668
Leucinostatin
Paecilotoxin

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

Density: 1.1±0.1 g/cm3
Boiling Point: 1404.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 240.1±6.0 kJ/mol
Flash Point: 803.2±34.3 °C
Index of Refraction: 1.519
Molar Refractivity: 307.3±0.3 cm3
#H bond acceptors: 23
#H bond donors: 12
#Freely Rotating Bonds: 35
#Rule of 5 Violations: 3
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.76
ACD/KOC (pH 5.5): 215.22
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 12.76
ACD/KOC (pH 7.4): 215.22
Polar Surface Area: 354 Å2
Polarizability: 121.8±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 1012.3±3.0 cm3

Click to predict properties on the Chemicalize site


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