ChemSpider 2D Image | (1S,13S,17S,19S,22S,27S,30S,33S)-27-[(2R)-2,3-Dihydroxy-2-methylpropyl]-17-hydroxy-33-[(1R)-1-hydroxyethyl]-22,30-dimethyl-11-thia-9,15,21,24,26,29,32,35-octaazapentacyclo[11.11.11.0~2,10~.0~3,8~.0~15
,19~]pentatriaconta-2(10),3,5,7-tetraene-14,20,23,25,28,31,34-heptone | C34H46N8O11S

(1S,13S,17S,19S,22S,27S,30S,33S)-27-[(2R)-2,3-Dihydroxy-2-methylpropyl]-17-hydroxy-33-[(1R)-1-hydroxyethyl]-22,30-dimethyl-11-thia-9,15,21,24,26,29,32,35-octaazapentacyclo[11.11.11.02,10.03,8.015 ,19]pentatriaconta-2(10),3,5,7-tetraene-14,20,23,25,28,31,34-heptone

  • Molecular FormulaC34H46N8O11S
  • Average mass774.841 Da
  • Monoisotopic mass774.300659 Da
  • ChemSpider ID23340042
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

(1S,13S,17S,19S,22S,27S,30S,33S)-27-[(2R)-2,3-Dihydroxy-2-methylpropyl]-17-hydroxy-33-[(1R)-1-hydroxyethyl]-22,30-dimethyl-11-thia-9,15,21,24,26,29,32,35-octaazapentacyclo[11.11.11.02,10.03,8.015 ,19]pentatriaconta-2(10),3,5,7-tetraen-14,20,23,25,28,31,34-hepton [German] [ACD/IUPAC Name]
(1S,13S,17S,19S,22S,27S,30S,33S)-27-[(2R)-2,3-Dihydroxy-2-methylpropyl]-17-hydroxy-33-[(1R)-1-hydroxyethyl]-22,30-dimethyl-11-thia-9,15,21,24,26,29,32,35-octaazapentacyclo[11.11.11.02,10.03,8.015 ,19]pentatriaconta-2(10),3,5,7-tetraene-14,20,23,25,28,31,34-heptone [ACD/IUPAC Name]
(1S,13S,17S,19S,22S,27S,30S,33S)-27-[(2R)-2,3-Dihydroxy-2-méthylpropyl]-17-hydroxy-33-[(1R)-1-hydroxyéthyl]-22,30-diméthyl-11-thia-9,15,21,24,26,29,32,35-octaazapentacyclo[11.11.11.02,10.03,8.015 ,19]pentatriaconta-2(10),3,5,7-tétraène-14,20,23,25,28,31,34-heptone [French] [ACD/IUPAC Name]
17,9-(Iminoethanoiminoethanoiminoethanoiminomethano)-1H,16H-pyrrolo[2',1':10,11][1,5,8,11]thiatriazacyclotetradecino[2,3-b]indole-4,7,18,21,24,27,30(2H,8H,17H)-heptone, 28-[(2R)-2,3-dihydroxy-2-methyl propyl]-3,3a,5,6,9,14-hexahydro-2-hydroxy-22-[(1R)-1-hydroxyethyl]-6,25-dimethyl-, (2S,3aS,6S,9S,17S,22S,25S,28S)- [ACD/Index Name]
(2S,3aS,6S,9S,17S,22S,25S,28S)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-2-hydroxy-22-[(1R)-1-hydroxyethyl]-6,25-dimethyl-3,3a,5,6,9,14-hexahydro-1H,16H-17,9-(epiminoethanoiminoethanoiminoethanoiminomethano)pyrrolo[2',1':10,11][1,5,8,11]thiatriazacyclotetradecino[2,3-b]indole-4,7,18,21,24,27,30(2H,8H,17H)-heptone
17,9-(iminoethanoiminoethanoiminoethanoiminomethano)-1H,16H-pyrrolo[2',1':10,11][1,5,8,11]thiatriazacyclotetradecino[2,3-b]indole-4,7,18,21,24,27,30(2H,8H,17H)-heptone, 28-[(2R)-2,3-dihydroxy-2-methylpropyl]-3,3a,5,6,9,14-hexahydro-2-hydroxy-22-[(1R)-1-hydroxyethyl]-6,25-dimethyl-, (2S,3aS,6S,9S,17S,22S,25S,28S)-
phalloidin [Wiki]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1367.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 216.8±3.0 kJ/mol
Flash Point: 781.0±34.3 °C
Index of Refraction: 1.690
Molar Refractivity: 193.1±0.4 cm3
#H bond acceptors: 19
#H bond donors: 11
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: -5.79
ACD/LogD (pH 5.5): -4.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 317 Å2
Polarizability: 76.5±0.5 10-24cm3
Surface Tension: 89.1±5.0 dyne/cm
Molar Volume: 505.1±5.0 cm3

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