ChemSpider 2D Image | (4R,5E,7S,8E,10R,11E,13S,14E,16R,17E,19S,20E,22R,23E,25S,26E,28R,29E,31S)-13,28-Bis(4-aminobutyl)-31-[(E)-(2-{(Z)-[(2S)-2-amino-1-hydroxypropylidene]amino}-1-hydroxyethylidene)amino]-19,22-dibenzyl-6, 9,12,15,18,21,24,27,30-nonahydroxy-10-[(1R)-1-hydroxyethyl]-25-(2-hydroxy-2-iminoethyl)-7-(hydroxymethyl)-16-(1H-indol-3-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23,26,29-nonaazacyclodotriaconta-5,8,11,14 ,17,20,23,26,29-nonaene-4-carboxylic acid | C63H88N16O16S2

(4R,5E,7S,8E,10R,11E,13S,14E,16R,17E,19S,20E,22R,23E,25S,26E,28R,29E,31S)-13,28-Bis(4-aminobutyl)-31-[(E)-(2-{(Z)-[(2S)-2-amino-1-hydroxypropylidene]amino}-1-hydroxyethylidene)amino]-19,22-dibenzyl-6, 9,12,15,18,21,24,27,30-nonahydroxy-10-[(1R)-1-hydroxyethyl]-25-(2-hydroxy-2-iminoethyl)-7-(hydroxymethyl)-16-(1H-indol-3-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23,26,29-nonaazacyclodotriaconta-5,8,11,14 ,17,20,23,26,29-nonaene-4-carboxylic acid

  • Molecular FormulaC63H88N16O16S2
  • Average mass1389.600 Da
  • Monoisotopic mass1388.600586 Da
  • ChemSpider ID23241999

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(4R,5E,7S,8E,10R,11E,13S,14E,16R,17E,19S,20E,22R,23E,25S,26E,28R,29E,31S)-13,28-Bis(4-aminobutyl)-31-[(E)-(2-{(Z)-[(2S)-2-amino-1-hydroxypropyliden]amino}-1-hydroxyethyliden)amino]-19,22-dibenzyl-6,9, 12,15,18,21,24,27,30-nonahydroxy-10-[(1R)-1-hydroxyethyl]-25-(2-hydroxy-2-iminoethyl)-7-(hydroxymethyl)-16-(1H-indol-3-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23,26,29-nonaazacyclodotriaconta-5,8,11,14,1 7,20,23,26,29-nonaen-4-carbonsäure [German] [ACD/IUPAC Name]
(4R,5E,7S,8E,10R,11E,13S,14E,16R,17E,19S,20E,22R,23E,25S,26E,28R,29E,31S)-13,28-Bis(4-aminobutyl)-31-[(E)-(2-{(Z)-[(2S)-2-amino-1-hydroxypropylidene]amino}-1-hydroxyethylidene)amino]-19,22-dibenzyl-6, 9,12,15,18,21,24,27,30-nonahydroxy-10-[(1R)-1-hydroxyethyl]-25-(2-hydroxy-2-iminoethyl)-7-(hydroxymethyl)-16-(1H-indol-3-ylmethyl)-1,2-dithia-5,8,11,14,17,20,23,26,29-nonaazacyclodotriaconta-5,8,11,14 ,17,20,23,26,29-nonaene-4-carboxylic acid [ACD/IUPAC Name]
Acide (4R,5E,7S,8E,10R,11E,13S,14E,16R,17E,19S,20E,22R,23E,25S,26E,28R,29E,31S)-13,28-bis(4-aminobutyl)-31-[(E)-(2-{(Z)-[(2S)-2-amino-1-hydroxypropylidène]amino}-1-hydroxyéthylidène)amino]-19,22-diben zyl-6,9,12,15,18,21,24,27,30-nonahydroxy-10-[(1R)-1-hydroxyéthyl]-25-(2-hydroxy-2-iminoéthyl)-7-(hydroxyméthyl)-16-(1H-indol-3-ylméthyl)-1,2-dithia-5,8,11,14,17,20,23,26,29-nonaazacyclodotriaconta-5,8 ,11,14,17,20,23,26,29-nonaène-4-carboxylique [French] [ACD/IUPAC Name]
(4R,7S,10R,13S,16R,19S,22R,25S,28R,31S)-13,28-bis(4-aminobutyl)-31-{2-[(2S)-2-aminopropanamido]acetamido}-19,22-dibenzyl-25-(carbamoylmethyl)-10-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-16-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30-nonaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29-nonaazacyclodotriacontane-4-carboxylic acid
Somatostatin-14
somatostatin-14|SS14|SST-14
SRIF-14
SS14
SST-14

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

Density: 1.4±0.0 g/cm3
Boiling Point: 1817.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 307.7±0.0 kJ/mol
Flash Point: 1052.9±0.0 °C
Index of Refraction: 1.667
Molar Refractivity: 361.3±0.0 cm3
#H bond acceptors: 32
#H bond donors: 23
#Freely Rotating Bonds: 28
#Rule of 5 Violations: 3
ACD/LogP: -0.74
ACD/LogD (pH 5.5): -5.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 585 Å2
Polarizability: 143.2±0.0 10-24cm3
Surface Tension: 84.4±0.0 dyne/cm
Molar Volume: 969.7±0.0 cm3

Click to predict properties on the Chemicalize site


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