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]thiazole]-13a-carbaldehyde | C32H44N2O8S

(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]thiazole]-13a-carbaldehyde

  • Molecular FormulaC32H44N2O8S
  • Average mass616.765 Da
  • Monoisotopic mass616.281860 Da
  • ChemSpider ID23243963

  • 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-icos ahydro-5'H,13aH-spiro[cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxine-11,2'-[1,3]thiazole]-13a-carbaldehyde [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]thiazole]-13a-carbaldehyde
Spiro[11H,13aH-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxin-11,2'(5'H)-thiazole]-13a-carboxaldehyde, 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-dimethyl-, (1S,3aS,3bR,5aS,6aR,7aS,9R,11S,12aR,13aR,13bS,15aR)- [ACD/Index Name]
spiro[11H,13aH-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxin-11,2'(5'H)-thiazole]-13a-carboxaldehyde, 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-dimethyl-, (1S,3aS,3bR,5aS,6aR,7aS,9R,11S,12aR,13aR,13bS,15aR)-
11a-hydroxy-3a-hydroxymethyl-4''-imino-9,15a-dimethyl-1-(5-oxo-2,5-dihydro-3-furanyl)-(1S,3aS,9R,13aR,15aR)-spiro[perhydrocyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxine-11,2''-(tetrahydro[1,3]thiazolane)]-13a-carbaldehyde

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

Density: 1.6±0.1 g/cm3
Boiling Point: 828.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 137.0±6.0 kJ/mol
Flash Point: 454.8±37.1 °C
Index of Refraction: 1.756
Molar Refractivity: 153.7±0.5 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 98.38
ACD/KOC (pH 5.5): 927.24
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 99.12
ACD/KOC (pH 7.4): 934.20
Polar Surface Area: 175 Å2
Polarizability: 60.9±0.5 10-24cm3
Surface Tension: 70.7±7.0 dyne/cm
Molar Volume: 374.8±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement