IUPAC Name :(2S,3R,4S,5R,6R)-6-[[(6aR,6bS,8aR,9S,12aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
InChI :InChI=1/C42H68O14/c1-37(2)16-21-20-8-9-24-39(4)12-11-26(40(5,19-44)23(39)10-13-42(24,7)41(20,6)15-14-38(21,3)25(45)17-37)54-36-33(30(49)29(48)32(55-36)34(51)52)56-35-31(50)28(47)27(46)22(18-43)53-35/h8,21-33,35-36,43-50H,9-19H2,1-7H3,(H,51,52)/t21-,22-,23?,24?,25+,26?,27-,28+,29-,30+,31-,32+,33-,35+,36-,38-,39+,40?,41-,42-/m1/s1
Std.InChI: InChI=1S/C42H68O14/c1-37(2)16-21-20-8-9-24-39(4)12-11-26(40(5,19-44)23(39)10-13-42(24,7)41(20,6)15-14-38(21,3)25(45)17-37)54-36-33(30(49)29(48)32(55-36)34(51)52)56-35-31(50)28(47)27(46)22(18-43)53-35/h8,21-33,35-36,43-50H,9-19H2,1-7H3,(H,51,52)/t21-,22-,23?,24?,25+,26?,27-,28+,29-,30+,31-,32+,33-,35+,36-,38-,39+,40?,41-,42-/m1/s1
InChIKey :OKIHRVKXRCAJFQ-BFZUPASMBZ
Std.InChIKey: OKIHRVKXRCAJFQ-BFZUPASMSA-N
SMILES :C[C@@]12CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CCC(C5(C)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)[C@H]1CC(C[C@@H]2O)(C)C)C
Molar Refractivity :202.53 ± 0.4 cm3 (est)
Parachor :1677.0 ± 6.0 cm3 (est)
Index of Refraction :1.615 ± 0.03
(est)
Surface Tension :69.7 ± 5.0 dyne/cm (est)
Density :1.37 ± 0.1 g/cm3 (est)
Polarizability :80.28 ± 0.5 10-24cm3 (est)