fasciculol E

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IUPAC Name :[(2R,3R,5R,10S,12S,13R,14S,17R)-2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-[(2R,5R)-1,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-hydroxy-5-[(2-methoxy-2-oxoethyl)amino]-3-methyl-5-oxopentanoate
InChI :InChI=1/C39H65NO11/c1-34(2)27-12-11-24-25(16-29(44)39(8)23(14-15-38(24,39)7)22(21-41)10-13-28(43)35(3,4)48)37(27,6)17-26(42)33(34)51-31(46)19-36(5,49)18-30(45)40-20-32(47)50-9/h22-23,26-29,33,41-44,48-49H,10-21H2,1-9H3,(H,40,45)/t22-,23+,26+,27-,28+,29-,33-,36?,37+,38-,39-/m0/s1
Std.InChI: InChI=1S/C39H65NO11/c1-34(2)27-12-11-24-25(16-29(44)39(8)23(14-15-38(24,39)7)22(21-41)10-13-28(43)35(3,4)48)37(27,6)17-26(42)33(34)51-31(46)19-36(5,49)18-30(45)40-20-32(47)50-9/h22-23,26-29,33,41-44,48-49H,10-21H2,1-9H3,(H,40,45)/t22-,23+,26+,27-,28+,29-,33-,36?,37+,38-,39-/m0/s1
InChIKey :XCIUFBDNARZOSJ-QJMSLSFKBZ
Std.InChIKey: XCIUFBDNARZOSJ-QJMSLSFKSA-N
SMILES :C[C@@]12CC[C@@H]([C@]1([C@H](CC3=C2CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4(C)C)OC(=O)CC(C)(CC(=O)NCC(=O)OC)O)O)C)O)C)[C@@H](CC[C@H](C(C)(C)O)O)CO
Molar Refractivity :187.12 ± 0.5 cm3 (est)
Parachor :1471.7 ± 8.0 cm3 (est)
Index of Refraction :1.579 ± 0.05 (est)
Surface Tension :46.9 ± 7.0 dyne/cm (est)
Density :1.28 ± 0.1 g/cm3 (est)
Polarizability :74.18 ± 0.5 10-24cm3 (est)