ChemSpider 2D Image | (3S,6S,9S,12S,15S,18S,21S)-21-(3-Hydroxy-2-methylpropyl)-3-[(R)-hydroxy{1-[2-(2-oxiranyl)-2-propanyl]-1H-indol-3-yl}methyl]-9-isobutyl-12-isopropyl-15-[(S)-methoxy(phenyl)methyl]-1,10,18-trimethyl-6-[
(2R)-4-methyl-3-penten-2-yl]-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone | C56H82N8O11

(3S,6S,9S,12S,15S,18S,21S)-21-(3-Hydroxy-2-methylpropyl)-3-[(R)-hydroxy{1-[2-(2-oxiranyl)-2-propanyl]-1H-indol-3-yl}methyl]-9-isobutyl-12-isopropyl-15-[(S)-methoxy(phenyl)methyl]-1,10,18-trimethyl-6-[ (2R)-4-methyl-3-penten-2-yl]-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone

  • Molecular FormulaC56H82N8O11
  • Average mass1043.297 Da
  • Monoisotopic mass1042.610352 Da
  • ChemSpider ID8138898
  • defined stereocentres - 7 of 12 defined stereocentres


More details:






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

(3S,6S,9S,12S,15S,18S,21S)-21-(3-Hydroxy-2-methylpropyl)-3-[(R)-hydroxy{1-[2-(2-oxiranyl)-2-propanyl]-1H-indol-3-yl}methyl]-9-isobutyl-12-isopropyl-15-[(S)-methoxy(phenyl)methyl]-1,10,18-trimethyl-6-[ (2R)-4-methyl-3-penten-2-yl]-1,4,7,10,13,16,19-heptaazacyclohenicosan-2,5,8,11,14,17,20-hepton [German] [ACD/IUPAC Name]
(3S,6S,9S,12S,15S,18S,21S)-21-(3-Hydroxy-2-methylpropyl)-3-[(R)-hydroxy{1-[2-(2-oxiranyl)-2-propanyl]-1H-indol-3-yl}methyl]-9-isobutyl-12-isopropyl-15-[(S)-methoxy(phenyl)methyl]-1,10,18-trimethyl-6-[ (2R)-4-methyl-3-penten-2-yl]-1,4,7,10,13,16,19-heptaazacyclohenicosane-2,5,8,11,14,17,20-heptone [ACD/IUPAC Name]
(3S,6S,9S,12S,15S,18S,21S)-21-(3-Hydroxy-2-méthylpropyl)-3-[(R)-hydroxy{1-[2-(2-oxiranyl)-2-propanyl]-1H-indol-3-yl}méthyl]-9-isobutyl-12-isopropyl-15-[(S)-méthoxy(phényl)méthyl]-1,10,18-triméthyl-6-[ (2R)-4-méthyl-3-pentén-2-yl]-1,4,7,10,13,16,19-heptaazacyclohénicosane-2,5,8,11,14,17,20-heptone [French] [ACD/IUPAC Name]
1,4,7,10,13,16,19-Heptaazacycloheneicosane-2,5,8,11,14,17,20-heptone, 6-[(1R)-1,3-dimethyl-2-buten-1-yl]-3-[(R)-hydroxy[1-(1-methyl-1-oxiranylethyl)-1H-indol-3-yl]methyl]-21-(3-hydroxy-2-methylpropyl) -15-[(S)-methoxyphenylmethyl]-1,10,18-trimethyl-12-(1-methylethyl)-9-(2-methylpropyl)-, (3S,6S,9S,12S,15S,18S,21S)- [ACD/Index Name]
169062-92-4 [RN]
cyclomarin A

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

Density: 1.3±0.0 g/cm3
Boiling Point: 1234.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 192.5±0.0 kJ/mol
Flash Point: 700.2±0.0 °C
Index of Refraction: 1.603
Molar Refractivity: 283.4±0.0 cm3
#H bond acceptors: 19
#H bond donors: 7
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 4.92
ACD/LogD (pH 5.5): 4.92
ACD/BCF (pH 5.5): 3210.21
ACD/KOC (pH 5.5): 11253.66
ACD/LogD (pH 7.4): 4.92
ACD/BCF (pH 7.4): 3210.21
ACD/KOC (pH 7.4): 11253.64
Polar Surface Area: 253 Å2
Polarizability: 112.4±0.0 10-24cm3
Surface Tension: 45.5±0.0 dyne/cm
Molar Volume: 825.1±0.0 cm3

Click to predict properties on the Chemicalize site






Advertisement