ChemSpider 2D Image | [34-sec-Butyl-8,22-dihydroxy-13-(3-hydroxy-2-butanyl)-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~.0~18,26~.0~19,24~]nonatriaconta-18(26),
19,21,23-tetraen-4-yl]acetic acid | C39H53N9O14S

[34-sec-Butyl-8,22-dihydroxy-13-(3-hydroxy-2-butanyl)-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]acetic acid

  • Molecular FormulaC39H53N9O14S
  • Average mass903.955 Da
  • Monoisotopic mass903.343262 Da
  • ChemSpider ID28316

More details:






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

[34-sec-Butyl-8,22-dihydroxy-13-(3-hydroxy-2-butanyl)-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]acetic acid [ACD/IUPAC Name]
[34-sec-Butyl-8,22-dihydroxy-13-(3-hydroxy-2-butanyl)-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]essigsäure [German] [ACD/IUPAC Name]
9,18-(Iminoethanoiminoethanoiminoethanoiminomethano)pyrrolo[1',2':8,9][1,5,8,11,14]thiatetraazacyclooctadecino[18,17-b]indole-6-acetic acid, 1,2,3,5,6,7,8,9,10,12,17,18,19,20,21,22,23,23a-octadecahydr o-2,14-dihydroxy-21-(2-hydroxy-1-methylpropyl)-29-(1-methylpropyl)-5,8,20,23,24,27,30,33-octaoxo-, 11-oxide [ACD/Index Name]
Acide [34-sec-butyl-8,22-dihydroxy-13-(3-hydroxy-2-butanyl)-2,5,11,14,30,33,36,39-octaoxo-27-oxydo-27-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-1 8(26),19,21,23-tétraén-4-yl]acétique [French] [ACD/IUPAC Name]
21150-21-0 [RN]
21705-02-2 [RN]
9,18-(Iminoethaniminoethaniminoethaniminomethano)pyrrolo(1',2':8, 9)(1,5,8,11,14)thiatetraaza cyclooctadecino(18,17-b)indole-6-acetic acid, 1,2,3,5,6,7,8,9,10,12,17,18,19,20,21,22,23,23a-octadecahydro-29-sec-butyl-21-(2,3-dihydroxy-1-methylpropyl)-2-hydroxy-5,8,20,23,24,27,30,33-octaoxo-, 11-oxide
9,18-(Iminoethaniminoethaniminoethaniminomethano)pyrrolo(1',2':8,9)(1,5,8,11,14)thiatetraazacyclooctadecino(18,17-b)indole-6-acetic acid, 1,2,3,5,6,7,8,9,10,12,17,18,19,20,21,22,23,23a-octadecahydro-29-sec-butyl-2,14-dihydroxy-21-(2-hydroxy-1-methylpropyl)-5,8,20,23,24,27,30,33-octaoxo-, 11-oxide
9,18-(Iminoethaniminoethaniminoethaniminomethano)pyrrolo(1',2':8,9)(1,5,8,11,14)thiatetraazacyclooctadecino(18,17-b)indole-6-acetic acid, 1,2,3,5,6,7,8,9,10,12,17,18,19,20,21,22,23,23a-octadecahydro-29-sec-butyl-21-(2,3-dihydroxy-1-methylpropyl)-2-hydroxy-5,8,20,23,24,27,30,33-octaoxo-, 11-oxide
Amanin [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1070214 [DBID]
HSDB 3457 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 1544.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 250.8±3.0 kJ/mol
Flash Point: 887.7±34.3 °C
Index of Refraction: 1.685
Molar Refractivity: 220.9±0.4 cm3
#H bond acceptors: 23
#H bond donors: 12
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: -7.03
ACD/LogD (pH 5.5): -7.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 374 Å2
Polarizability: 87.6±0.5 10-24cm3
Surface Tension: 94.2±5.0 dyne/cm
Molar Volume: 581.4±5.0 cm3

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