IUPAC Name :(2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(1S,2R)-2-carboxy-1-(carboxymethoxy)-2-hydroxyethoxy]-3,5-dihydroxyoxane-2-carboxylic acid
InChI :InChI=1/C41H62O16/c1-36(2)13-15-41(35(52)53)16-14-39(5)20(21(41)17-36)7-8-23-37(3)11-10-24(38(4,19-42)22(37)9-12-40(23,39)6)55-34-27(46)29(26(45)30(57-34)32(50)51)56-33(28(47)31(48)49)54-18-25(43)44/h7,21-24,26-30,33-34,42,45-47H,8-19H2,1-6H3,(H,43,44)(H,48,49)(H,50,51)(H,52,53)/t21-,22+,23+,24-,26-,27+,28-,29-,30-,33-,34+,37-,38-,39+,40+,41-/m0/s1
Std.InChI: InChI=1S/C41H62O16/c1-36(2)13-15-41(35(52)53)16-14-39(5)20(21(41)17-36)7-8-23-37(3)11-10-24(38(4,19-42)22(37)9-12-40(23,39)6)55-34-27(46)29(26(45)30(57-34)32(50)51)56-33(28(47)31(48)49)54-18-25(43)44/h7,21-24,26-30,33-34,42,45-47H,8-19H2,1-6H3,(H,43,44)(H,48,49)(H,50,51)(H,52,53)/t21-,22+,23+,24-,26-,27+,28-,29-,30-,33-,34+,37-,38-,39+,40+,41-/m0/s1
InChIKey :CGACRJSIKAAWCW-YZJWMWCVBP
Std.InChIKey: CGACRJSIKAAWCW-YZJWMWCVSA-N
SMILES :C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@@H]([C@H](C(=O)O)O)OCC(=O)O)O
Molar Refractivity :198.84 ± 0.4 cm3 (est)
Parachor :1673.0 ± 6.0 cm3 (est)
Index of Refraction :1.609 ± 0.03
(est)
Surface Tension :72.3 ± 5.0 dyne/cm (est)
Density :1.41 ± 0.1 g/cm3 (est)
Polarizability :78.82 ± 0.5 10-24cm3 (est)