CISTANOSIDE A

The Cistanoside A is an organic compound with the formula C₃₆H₄₈O₂₀. The systematic name of this chemical is 2-(4-hydroxy-3-methoxyphenyl)ethyl 6-deoxy-alpha-L-mannopyranosyl-(1->3)-[alpha-L-idopyranosyl-(1->6)]-4-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside. With the CAS registry number 93236-42-1, it is also named as β-D-glucopyranoside, 2-(4-hydroxy-3-methoxyphenyl)ethyl O-6-deoxy-α-L-mannopyranosyl-(1->3)-O-[α-L-idopyranosyl-(1->6)]-4-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]-. The product's classification codes are Drug / Therapeutic Agent; Natural Product; Reproductive Effect.

Physical properties about Cistanoside A are: (1)ACD/LogP: 0.45; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 0.45; (4)ACD/LogD (pH 7.4): 0.44; (5)ACD/BCF (pH 5.5): 1.29; (6)ACD/BCF (pH 7.4): 1.27; (7)ACD/KOC (pH 5.5): 41.69; (8)ACD/KOC (pH 7.4): 41.19; (9)#H bond acceptors: 20; (10)#H bond donors: 11; (11)#Freely Rotating Bonds: 26; (12)Polar Surface Area: 192.44 Å²; (13)Index of Refraction: 1.676; (14)Molar Refractivity: 186.96 cm³; (15)Molar Volume: 496.8 cm³; (16)Polarizability: 74.11×10^-24cm³; (17)Surface Tension: 96.1 dyne/cm; (18)Density: 1.61 g/cm³; (19)Flash Point: 318.4 °C; (20)Enthalpy of Vaporization: 159.34 kJ/mol; (21)Boiling Point: 1040.1 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O[C@H]3[C@H](O[C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)C)[C@@H](O)[C@H](OCCc2ccc(O)c(OC)c2)O[C@@H]3CO[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)\C=C\c5ccc(O)c(O)c5
(2)InChI: InChI=1/C36H48O20/c1-15-25(42)27(44)30(47)36(52-15)56-33-31(48)35(50-10-9-17-4-7-19(39)21(12-17)49-2)54-23(14-51-34-29(46)28(45)26(43)22(13-37)53-34)32(33)55-24(41)8-5-16-3-6-18(38)20(40)11-16/h3-8,11-12,15,22-23,25-40,42-48H,9-10,13-14H2,1-2H3/b8-5+/t15-,22-,23+,25-,26+,27+,28-,29+,30+,31+,32+,33+,34+,35+,36-/m0/s1
(3)InChIKey: LOGNFAUMIGACHZ-SCWCVTEDBI
(4)Std. InChI: InChI=1S/C36H48O20/c1-15-25(42)27(44)30(47)36(52-15)56-33-31(48)35(50-10-9-17-4-7-19(39)21(12-17)49-2)54-23(14-51-34-29(46)28(45)26(43)22(13-37)53-34)32(33)55-24(41)8-5-16-3-6-18(38)20(40)11-16/h3-8,11-12,15,22-23,25-40,42-48H,9-10,13-14H2,1-2H3/b8-5+/t15-,22-,23+,25-,26+,27+,28-,29+,30+,31+,32+,33+,34+,35+,36-/m0/s1
(5)Std. InChIKey: LOGNFAUMIGACHZ-SCWCVTEDSA-N