ChemSpider 2D Image | (4R,5E,8E,10S,11E,13R,14E,16S,17E,19R)-10-(4-Aminobutyl)-19-{[(2R)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-16-benzyl-N-[(2R,3R)-1,3-dihydroxy-2-butanyl]-6,9,12,15,18-pentahydroxy-7-[(1R)-1-hydrox yethyl]-13-(1H-indol-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentaazacycloicosa-5,8,11,14,17-pentaene-4-carboximidic acid | C49H66N10O10S2

(4R,5E,8E,10S,11E,13R,14E,16S,17E,19R)-10-(4-Aminobutyl)-19-{[(2R)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-16-benzyl-N-[(2R,3R)-1,3-dihydroxy-2-butanyl]-6,9,12,15,18-pentahydroxy-7-[(1R)-1-hydrox yethyl]-13-(1H-indol-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentaazacycloicosa-5,8,11,14,17-pentaene-4-carboximidic acid

  • Molecular FormulaC49H66N10O10S2
  • Average mass1019.239 Da
  • Monoisotopic mass1018.440491 Da
  • ChemSpider ID57643094

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(4R,5E,8E,10S,11E,13R,14E,16S,17E,19R)-10-(4-Aminobutyl)-19-{[(2R)-2-amino-1-hydroxy-3-phenylpropyliden]amino}-16-benzyl-N-[(2R,3R)-1,3-dihydroxy-2-butanyl]-6,9,12,15,18-pentahydroxy-7-[(1R)-1-hydroxy ethyl]-13-(1H-indol-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentaazacycloicosa-5,8,11,14,17-pentaen-4-carboximidsäure [German] [ACD/IUPAC Name]
(4R,5E,8E,10S,11E,13R,14E,16S,17E,19R)-10-(4-Aminobutyl)-19-{[(2R)-2-amino-1-hydroxy-3-phenylpropylidene]amino}-16-benzyl-N-[(2R,3R)-1,3-dihydroxy-2-butanyl]-6,9,12,15,18-pentahydroxy-7-[(1R)-1-hydrox yethyl]-13-(1H-indol-3-ylmethyl)-1,2-dithia-5,8,11,14,17-pentaazacycloicosa-5,8,11,14,17-pentaene-4-carboximidic acid [ACD/IUPAC Name]
1,2-Dithia-5,8,11,14,17-pentaazacycloeicosa-5,8,11,14,17-pentaene-4-carboximidic acid, 10-(4-aminobutyl)-19-[[(2R)-2-amino-1-hydroxy-3-phenylpropylidene]amino]-6,9,12,15,18-pentahydroxy-7-[(1R)-1-hydr oxyethyl]-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)propyl]-13-(1H-indol-3-ylmethyl)-16-(phenylmethyl)-, (4R,5E,8E,10S,11E,13R,14E,16S,17E,19R)- [ACD/Index Name]
Acide (4R,5E,8E,10S,11E,13R,14E,16S,17E,19R)-10-(4-aminobutyl)-19-{[(2R)-2-amino-1-hydroxy-3-phénylpropylidène]amino}-16-benzyl-N-[(2R,3R)-1,3-dihydroxy-2-butanyl]-6,9,12,15,18-pentahydroxy-7-[(1R)-1- hydroxyéthyl]-13-(1H-indol-3-ylméthyl)-1,2-dithia-5,8,11,14,17-pentaazacycloicosa-5,8,11,14,17-pentaène-4-carboximidique [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1299.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 204.2±3.0 kJ/mol
Flash Point: 739.8±37.1 °C
Index of Refraction: 1.682
Molar Refractivity: 267.7±0.5 cm3
#H bond acceptors: 20
#H bond donors: 15
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 0.28
ACD/LogD (pH 5.5): -3.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 407 Å2
Polarizability: 106.1±0.5 10-24cm3
Surface Tension: 62.3±7.0 dyne/cm
Molar Volume: 706.6±7.0 cm3

Click to predict properties on the Chemicalize site


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