Escin Ib (26339-90-2)

The Escin Ib with the CAS number 26339-90-2 is also called 2-butenoic acid, 2-methyl-, (3β,16α,21β,22α)-22-(acetyloxy)-3-[[O-β-D-glucopyranosyl-(1->2)-O-[β-D-glucopyranosyl-(1->4)]-β-D-glucopyranuronosyl]oxy]-16,24,28-trihydroxyolean-12-en-21-yl ester, (2Z)-. Its molecular formula is C₅₅H₈₆O₂₄. The EINECS registry number is 247-619-4.

The properties of the Escin Ib are: (1)ACD/LogP: 1.88; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -0.93; (4)ACD/LogD (pH 7.4): -1.83; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 24; (10)#H bond donors: 13; (11)#Freely Rotating Bonds: 28; (12)Polar Surface Area: 245.04 Å²; (13)Index of Refraction: 1.627; (14)Molar Refractivity: 273.55 cm³; (15)Molar Volume: 771.1 cm³; (16)Polarizability: 108.44×10^-24cm³; (17)Surface Tension: 78.8 dyne/cm; (18)Enthalpy of Vaporization: 190.03 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O[C@@H]3C(C)(C)C[C@H]2/C1=C/C[C@H]8[C@](C)([C@]1(C)C[C@@H](O)[C@@]2(CO)[C@H]3OC(=O)C)CC[C@@H]7[C@]8(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]6 O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)[C@]7(C)CO)\C(=C/C)C
(2)InChI: InChI=1/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10-/t26-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37+,38+,39-,40-,41+,42-,43-,44-,47-,48-,49+,51-,52+,53+,54+,55-/m0/s1
(3)InChIKey: AXNVHPCVMSNXNP-OXPBSUTMBO