Found 1 result

Search term: 24600256 (Found by CSID)
ChemSpider 2D Image | grassypeptolide | C56H79N9O10S2

grassypeptolide

  • Molecular FormulaC56H79N9O10S2
  • Average mass1102.411 Da
  • Monoisotopic mass1101.539185 Da
  • ChemSpider ID24600256

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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(2R,5R,9R,12S,18S,21S,24R,25R,28R,31R,34R)-9,21-Dibenzyl-2-ethyl-28-[(1R)-1-hydroxyethyl]-31-isobutyl-18-isopropyl-10,19,24,25,32-pentamethyl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonaazatetrac ;yclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-dien-4,11,17,20,23,27,30,33-octon [German] [ACD/IUPAC Name]
(2R,5R,9R,12S,18S,21S,24R,25R,28R,31R,34R)-9,21-Dibenzyl-2-ethyl-28-[(1R)-1-hydroxyethyl]-31-isobutyl-18-isopropyl-10,19,24,25,32-pentamethyl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonaazatetrac ;yclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diene-4,11,17,20,23,27,30,33-octone [ACD/IUPAC Name]
(2R,5R,9R,12S,18S,21S,24R,25R,28R,31R,34R)-9,21-Dibenzyl-2-éthyl-28-[(1R)-1-hydroxyéthyl]-31-isobutyl-18-isopropyl-10,19,24,25,32-pentaméthyl-22-oxa-7,36-dithia-3,10,16,19,26,29,32,37,38-nonaazatétrac ;yclo[32.2.1.15,8.012,16]octatriaconta-1(37),8(38)-diène-4,11,17,20,23,27,30,33-octone [French] [ACD/IUPAC Name]
1H,6H-7,4:14,11-Dinitrilo-13H,27H-pyrrolo[1,2-g][1,13,20,4,7,10,17,24,27,30]oxadithiaheptaazacyclotritriacontine-1,8,15,18,21,25,28,31(7H,14H,22H)-octone, 10-ethyl-2,3,9,10,16,17,19,20,23,24,29,30,33, 34,35,35a-hexadecahydro-20-[(1R)-1-hydroxyethyl]-2,16,23,24,29-pentamethyl-30-(1-methylethyl)-17-(2-methylpropyl)-3,27-bis(phenylmethyl)-, (3R,7R,10R,14R,17R,20R,23R,24R,27S,30S,35aS)- [ACD/Index Name]
grassypeptolide [Wiki]
(3R,7R,10R,14R,17R,20R,23R,24R,27S,30S,35aS)-3,27-dibenzyl-10-ethyl-20-[(1R)-1-hydroxyethyl]-2,16,23,24,29-pentamethyl-17-(2-methylpropyl)-30-(propan-2-yl)hexadecahydro-1H,6H,13H,27H-7,4:14,11-di(azen
(3R,7R,10R,14R,17R,20R,23R,24R,27S,30S,35aS)-3,27-dibenzyl-10-ethyl-20-[(1R)-1-hydroxyethyl]-2,16,23,24,29-pentamethyl-17-(2-methylpropyl)-30-(propan-2-yl)hexadecahydro-1H,6H,13H,27H-7,4:14,11-di(azeno)pyrrolo[1,2-g][1,13,20,4,7,10,17,24,27,30]oxadithiaheptaazacyclotritriacontine-1,8,15,18,21,25,28,31(7H,14H,22H)-octone
grassypeptolide A
o)pyrrolo[1,2-g][1,13,20,4,7,10,17,24,27,30]oxadithiaheptaazacyclotritriacontine-1,8,15,18,21,25,28,31(7H,14H,22H)-octone

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1266.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 198.3±3.0 kJ/mol
Flash Point: 719.8±34.3 °C
Index of Refraction: 1.643
Molar Refractivity: 299.1±0.5 cm3
#H bond acceptors: 19
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 0.21
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 69.89
ACD/KOC (pH 5.5): 726.19
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 70.18
ACD/KOC (pH 7.4): 729.20
Polar Surface Area: 290 Å2
Polarizability: 118.6±0.5 10-24cm3
Surface Tension: 51.0±7.0 dyne/cm
Molar Volume: 826.9±7.0 cm3

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