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ChemSpider 2D Image | Cyclic(L-asparaginyl-4-hydroxy-L-prolyl-(R)-4,5-dihydroxy-L-isoleucyl-6-hydroxy-2-mercapto-L-tryptophylglycyl-L-isoleucylglycyl-L-cysteinyl) Cyclic (4®8)-Sulfide (R)-S-Oxide | C39H54N10O14S

Cyclic(L-asparaginyl-4-hydroxy-L-prolyl-(R)-4,5-dihydroxy-L-isoleucyl-6-hydroxy-2-mercapto-L-tryptophylglycyl-L-isoleucylglycyl-L-cysteinyl) Cyclic (4®8)-Sulfide (R)-S-Oxide

  • Molecular FormulaC39H54N10O14S
  • Average mass918.970 Da
  • Monoisotopic mass918.354187 Da
  • ChemSpider ID16735655

  • defined stereocentres - 8 of 11 defined stereocentres

More details:

Date of deprecation: 17:37, Jul 7, 2016
Reason for deprecation: Deprecate record: 3 undefined stereocentres

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-[(1R,4S,10S,13S,16S,27R,34S)-34-[(2R)-2-Butanyl]-13-[(2R,3R)-3,4-dihydroxy-2-butanyl]-8,22-dihydroxy-2,5,11,14,30,33,36,39-octaoxo-27-oxydo-27-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14.12.1 ;1.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tétraén-4-yl]acétamide [French] [ACD/IUPAC Name]
2-[(1R,4S,10S,13S,16S,27R,34S)-34-[(2R)-2-Butanyl]-13-[(2R,3R)-3,4-dihydroxy-2-butanyl]-8,22-dihydroxy-27-oxido-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14.12.1 ;1.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamid [German] [ACD/IUPAC Name]
2-[(1R,4S,10S,13S,16S,27R,34S)-34-[(2R)-2-Butanyl]-13-[(2R,3R)-3,4-dihydroxy-2-butanyl]-8,22-dihydroxy-27-oxido-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14.12.1 ;1.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide [ACD/IUPAC Name]
2-[(1R,4S,10S,13S,16S,27R,34S)-34-[(2S)-2-Butanyl]-13-[(3R)-3,4-dihydroxy-2-butanyl]-8,22-dihydroxy-2,5,11,14,30,33,36,39-octaoxo-27-oxydo-27-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14.12.11.0 ;6,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tétraén-4-yl]acétamide [French] [ACD/IUPAC Name]
2-[(1R,4S,10S,13S,16S,27R,34S)-34-[(2S)-2-Butanyl]-13-[(3R)-3,4-dihydroxy-2-butanyl]-8,22-dihydroxy-27-oxido-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14.12.11.0 ;6,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamid [German] [ACD/IUPAC Name]
2-[(1R,4S,10S,13S,16S,27R,34S)-34-[(2S)-2-Butanyl]-13-[(3R)-3,4-dihydroxy-2-butanyl]-8,22-dihydroxy-27-oxido-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14.12.11.0 ;6,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide [ACD/IUPAC Name]
2-[(1R,4S,10S,13S,16S,27R,34S)-34-[(2S)-Butan-2-yl]-13-[(3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-27-oxido-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide
9,18-(Iminoethanoiminoethanoiminoethanoiminomethano)pyrrolo[1',2':8,9][1,5,8,11,14]thiatetraazacyclooctadecino[18,17-b]indole-6-acetamide, 21-[(1R,2R)-2,3-dihydroxy-1-methylpropyl]-1,2,3,5,6,7,8,9,10, 12,17,18,19,20,21,22,23,23a-octadecahydro-2,14-dihydroxy-29-[(1R)-1-methylpropyl]-5,8,20,23,24,27,30,33-octaoxo-, 11-oxide, (6S,9R,11R,18S,21S,23aS,29S)- [ACD/Index Name]
9,18-(Iminoethanoiminoethanoiminoethanoiminomethano)pyrrolo[1',2':8,9][1,5,8,11,14]thiatetraazacyclooctadecino[18,17-b]indole-6-acetamide, 21-[(2R)-2,3-dihydroxy-1-methylpropyl]-1,2,3,5,6,7,8,9,10,12, 17,18,19,20,21,22,23,23a-octadecahydro-2,14-dihydroxy-29-[(1S)-1-methylpropyl]-5,8,20,23,24,27,30,33-octaoxo-, 11-oxide, (6S,9R,11R,18S,21S,23aS,29S)- [ACD/Index Name]
Cyclic(L-asparaginyl-4-hydroxy-L-prolyl-(R)-4,5-dihydroxy-L-isoleucyl-6-hydroxy-2-mercapto-L-tryptophylglycyl-L-isoleucylglycyl-L-cysteinyl) Cyclic (4®8)-Sulfide (R)-S-Oxide
More...

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

245-432-2 [DBID] [EINECS]
HSDB 3458 [DBID]
23109-05-9 [DBID] [RN]
BRN 1071138 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 1622.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 266.5±3.0 kJ/mol
Flash Point: 934.9±34.3 °C
Index of Refraction: 1.694
Molar Refractivity: 224.6±0.4 cm3
#H bond acceptors: 24
#H bond donors: 14
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: -9.14
ACD/LogD (pH 5.5): -8.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 400 Å2
Polarizability: 89.0±0.5 10-24cm3
Surface Tension: 98.3±5.0 dyne/cm
Molar Volume: 584.7±5.0 cm3

Click to predict properties on the Chemicalize site


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