Found 1 result

Search term: 9760747 (Found by CSID)
ChemSpider 2D Image | (3S)-3-[(4aS,7S,10R,12aS,17bR,18aS,21R,24S)-14,15-Dichloro-17b-hydroxy-7-(methoxymethyl)-21-(1-methylcyclopropyl)-24-(2-methyl-2-propanyl)-5,8,11,19,22,25-hexaoxo-1,2,3,4,4a,5,6,7,8,9,10,11,13,17b,18, 18a,19,20,21,22,24,25-docosahydro-12aH-pyridazino[6'',1'':15',16'][1,4,7,10,13,16]oxapentaazacyclooctadecino[7',6':1,5]pyrrolo[2,3-b]indol-10-yl]-3-hydroxypropanoic acid | C37H49Cl2N7O12

(3S)-3-[(4aS,7S,10R,12aS,17bR,18aS,21R,24S)-14,15-Dichloro-17b-hydroxy-7-(methoxymethyl)-21-(1-methylcyclopropyl)-24-(2-methyl-2-propanyl)-5,8,11,19,22,25-hexaoxo-1,2,3,4,4a,5,6,7,8,9,10,11,13,17b,18, 18a,19,20,21,22,24,25-docosahydro-12aH-pyridazino[6'',1'':15',16'][1,4,7,10,13,16]oxapentaazacyclooctadecino[7',6':1,5]pyrrolo[2,3-b]indol-10-yl]-3-hydroxypropanoic acid

  • Molecular FormulaC37H49Cl2N7O12
  • Average mass854.731 Da
  • Monoisotopic mass853.281616 Da
  • ChemSpider ID9760747

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3S)-3-[(4aS,7S,10R,12aS,17bR,18aS,21R,24S)-14,15-Dichlor-17b-hydroxy-7-(methoxymethyl)-21-(1-methylcyclopropyl)-24-(2-methyl-2-propanyl)-5,8,11,19,22,25-hexaoxo-1,2,3,4,4a,5,6,7,8,9,10,11,13,17b,18,1 8a,19,20,21,22,24,25-docosahydro-12aH-pyridazino[6'',1'':15',16'][1,4,7,10,13,16]oxapentaazacyclooctadecino[7',6':1,5]pyrrolo[2,3-b]indol-10-yl]-3-hydroxypropansäure [German] [ACD/IUPAC Name]
(3S)-3-[(4aS,7S,10R,12aS,17bR,18aS,21R,24S)-14,15-Dichloro-17b-hydroxy-7-(methoxymethyl)-21-(1-methylcyclopropyl)-24-(2-methyl-2-propanyl)-5,8,11,19,22,25-hexaoxo-1,2,3,4,4a,5,6,7,8,9,10,11,13,17b,18, 18a,19,20,21,22,24,25-docosahydro-12aH-pyridazino[6'',1'':15',16'][1,4,7,10,13,16]oxapentaazacyclooctadecino[7',6':1,5]pyrrolo[2,3-b]indol-10-yl]-3-hydroxypropanoic acid [ACD/IUPAC Name]
13H-Pyridazino[6'',1'':15',16'][1,4,7,10,13,16]oxapentaazacyclooctadecino[7',6':1,5]pyrrolo[2,3-b]indole-10-propanoic acid, 14,15-dichloro-24-(1,1-dimethylethyl)-1,2,3,4,4a,5,6,7,8,9,10,11,12a,17b,18, ;18a,19,20,21,22,24,25-docosahydro-β,17b-dihydroxy-7-(methoxymethyl)-21-(1-methylcyclopropyl)-5,8,11,19,22,25-hexaoxo-, (βS,4aS,7S,10R,12aS,17bR,18aS,21R,24S)- [ACD/Index Name]
Acide (3S)-3-[(4aS,7S,10R,12aS,17bR,18aS,21R,24S)-14,15-dichloro-17b-hydroxy-7-(méthoxyméthyl)-21-(1-méthylcyclopropyl)-24-(2-méthyl-2-propanyl)-5,8,11,19,22,25-hexaoxo-1,2,3,4,4a,5,6,7,8,9,10,11,13,1 7b,18,18a,19,20,21,22,24,25-docosahydro-12aH-pyridazino[6'',1'':15',16'][1,4,7,10,13,16]oxapentaazacyclooctadécino[7',6':1,5]pyrrolo[2,3-b]indol-10-yl]-3-hydroxypropanoïque [French] [ACD/IUPAC Name]
(3S)-3-[(4aS,7S,10R,12aS,17bR,18aS,21R,24S)-24-tert-butyl-14,15-dichloro-17b-hydroxy-7-(methoxymethyl)-21-(1-methylcyclopropyl)-5,8,11,19,22,25-hexaoxo-1,2,3,4,4a,5,6,7,8,9,10,11,13,17b,18,18a,19,20,21,22,24,25-docosahydro-12aH-pyridazino[6'',1'':15',16'][1,4,7,10,13,16]oxapentaazacyclooctadecino[7',6':1,5]pyrrolo[2,3-b]indol-10-yl]-3-hydroxypropanoic acid
13H-pyridazino[6'',1'':15',16'][1,4,7,10,13,16]oxapentaazacyclooctadecino[7',6':1,5]pyrrolo[2,3-b]indole-10-propanoic acid, 14,15-dichloro-24-(1,1-dimethylethyl)-1,2,3,4,4a,5,6,7,8,9,10,11,12a,17b,18,18a,19,20,21,22,24,25-docosahydro-β,17b-dihydroxy-7-(methoxymethyl)-21-(1-methylcyclopropyl)-5,8,11,19,22,25-hexaoxo-, (βS,4aS,7S,10R,12aS,17bR,18aS,21R,24S)-
cyclo-(MecPGly-diClPIC-OHGlu-MeSer-Pip-OHdiMeBu)
kutzneride 1

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.656
Molar Refractivity: 204.5±0.4 cm3
#H bond acceptors: 19
#H bond donors: 8
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: -3.48
ACD/LogD (pH 5.5): -3.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 265 Å2
Polarizability: 81.1±0.5 10-24cm3
Surface Tension: 80.2±5.0 dyne/cm
Molar Volume: 556.5±5.0 cm3

Click to predict properties on the Chemicalize site


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