ChemSpider 2D Image | [(1S,3aS,3bR,5aS,6aR,7aS,9R,11S,12aR,13aR,13bS,15aR)-4'-amino-11a-hydroxy-3a-(hydroxymethyl)-9,15a-dimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-1,2,3,3a,3b,4,5,5a,6,6a,7a,9,10,11a,12a,13,13b,14,15,15a-icosahydro-5'H,13aH-spiro[cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxine-11,2'-[1,3]thiazol]-13a-yl]methyl methyl carbonate | C34H48N2O10S

[(1S,3aS,3bR,5aS,6aR,7aS,9R,11S,12aR,13aR,13bS,15aR)-4'-amino-11a-hydroxy-3a-(hydroxymethyl)-9,15a-dimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-1,2,3,3a,3b,4,5,5a,6,6a,7a,9,10,11a,12a,13,13b,14,15,15a-icosahydro-5'H,13aH-spiro[cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxine-11,2'-[1,3]thiazol]-13a-yl]methyl methyl carbonate

  • Molecular FormulaC34H48N2O10S
  • Average mass676.817 Da
  • Monoisotopic mass676.302979 Da
  • ChemSpider ID23243930

  • defined stereocentres - 12 of 13 defined stereocentres

More details:

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

[(1S,3aS,3bR,5aS,6aR,7aS,9R,11S,12aR,13aR,13bS,15aR)-4'-Amino-11a-hydroxy-3a-(hydroxymethyl)-9,15a-dimethyl-1-(5-oxo-2,5-dihydro-3-furanyl)-1,2,3,3a,3b,4,5,5a,6,6a,7a,9,10,11a,12a,13,13b,14,15,15a-ico sahydro-5'H,13aH-spiro[cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxine-11,2'-[1,3]thiazol]-13a-yl]methyl methyl carbonate [ACD/IUPAC Name]
[(1S,3aS,3bR,5aS,6aR,7aS,9R,11S,12aR,13aR,13bS,15aR)-4'-amino-11a-hydroxy-3a-(hydroxymethyl)-9,15a-dimethyl-1-(5-oxo-2,5-dihydrofuran-3-yl)-1,2,3,3a,3b,4,5,5a,6,6a,7a,9,10,11a,12a,13,13b,14,15,15a-icosahydro-5'H,13aH-spiro[cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxine-11,2'-[1,3]thiazol]-13a-yl]methyl methyl carbonate
Carbonic acid, [(1S,3aS,3bR,5aS,6aR,7aS,9R,11S,12aR,13aR,13bS,15aR)-4'-amino-1-(2,5-dihydro-5-oxo-3-furanyl)-1,2,3,3a,3b,4,5,5a,6,6a,7a,9,10,11a,12a,13,13b,14,15,15a-eicosahydro-11a-hydroxy-3a-(hydrox ymethyl)-9,15a-dimethylspiro[11H,13aH-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxin-11,2'(5'H)-thiazol]-13a-yl]methyl methyl ester [ACD/Index Name]
carbonic acid, [(1S,3aS,3bR,5aS,6aR,7aS,9R,11S,12aR,13aR,13bS,15aR)-4'-amino-1-(2,5-dihydro-5-oxo-3-furanyl)-1,2,3,3a,3b,4,5,5a,6,6a,7a,9,10,11a,12a,13,13b,14,15,15a-eicosahydro-11a-hydroxy-3a-(hydroxymethyl)-9,15a-dimethylspiro[11H,13aH-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxin-11,2'(5'H)-thiazol]-13a-yl]methyl methyl ester
(1S,3R,5S,7R,9S,12R,14R,15S,18R,19S,22S,23R)-4'-amino-10-hydroxy-22-(hydroxymethyl)-7,18-dimethyl-19-(5-oxo-2,5-dihydrofuran-3-yl)-5'H-4,6,11-trioxaspiro[hexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-9,2'-[1,3]thiazole]-14-ylmethyl methyl carbonate

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

Density: 1.6±0.1 g/cm3
Boiling Point: 843.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 139.4±6.0 kJ/mol
Flash Point: 464.1±37.1 °C
Index of Refraction: 1.720
Molar Refractivity: 165.5±0.5 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 201.21
ACD/KOC (pH 5.5): 1547.30
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 202.80
ACD/KOC (pH 7.4): 1559.51
Polar Surface Area: 194 Å2
Polarizability: 65.6±0.5 10-24cm3
Surface Tension: 66.2±7.0 dyne/cm
Molar Volume: 418.8±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement