Saikosaponin D

The Saikosaponin D, with the CAS registry number 20874-52-6, is also known as β-D-Galactopyranoside, (3β,4α,16α)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl 6-deoxy-3-O-β-D-glucopyranosyl-. It belongs to the product category of Aromatic Phenols. This chemical's molecular formula is C₄₂H₆₈O₁₃ and molecular weight is 780.98. What's more, its systematic name is (3β,16α)-16,23-Dihydroxy-13,28-epoxyolean-11-en-3-yl 3-O-(6-deoxy-β-D-glucopyranosyl)-β-D-galactopyranoside. Its classification codes are: (1)Analgesics; (2)Analgesics, Non-Narcotic; (3)Anti-Infective Agents; (4)Anti-Inflammatory Agents; (5)Anti-inflammatory agents, non-steroidal; (6)Antineoplastic Agents; (7)Antineoplastic agents, phytogenic; (8)Antirheumatic Agents; (9)Antiviral agents; (10)Drug / Therapeutic Agent; (11)Immunologic Factors; (12)Immunosuppressive agents; (13)Peripheral Nervous System Agents; (14)Sensory System Agents.

Physical properties of Saikosaponin D are: (1)ACD/LogP: 6.372; (2)# of Rule of 5 Violations: 4; (3)ACD/LogD (pH 5.5): 6.37; (4)ACD/LogD (pH 7.4): 6.37; (5)ACD/BCF (pH 5.5): 40894.13; (6)ACD/BCF (pH 7.4): 40893.95; (7)ACD/KOC (pH 5.5): 69555.64; (8)ACD/KOC (pH 7.4): 69555.34; (9)#H bond acceptors: 13; (10)#H bond donors: 8; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 207.99 Å²; (13)Index of Refraction: 1.617; (14)Molar Refractivity: 200.815 cm³; (15)Molar Volume: 574.142 cm³; (16)Polarizability: 79.609×10^-24cm³; (17)Surface Tension: 67.50 dyne/cm; (18)Density: 1.36 g/cm³; (19)Flash Point: 494.277 °C; (20)Enthalpy of Vaporization: 147.52 kJ/mol; (21)Boiling Point: 893.675 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@H]3CCC4(C([C@]3(C)CO)CCC5(C4C=CC67C5(C[C@H](C8(C6CC(CC8)(C)C)CO7)O)C)C)C)CO)O)O)O)O
(2)Std. InChI: InChI=1S/C42H68O13/c1-21-28(46)30(48)31(49)34(52-21)55-33-29(47)22(18-43)53-35(32(33)50)54-27-10-11-37(4)23(38(27,5)19-44)8-12-39(6)24(37)9-13-42-25-16-36(2,3)14-15-41(25,20-51-42)26(45)17-40(39,42)7/h9,13,21-35,43-50H,8,10-12,14-20H2,1-7H3/t21-,22-,23?,24?,25?,26-,27+,28-,29+,30+,31-,32-,33+,34+,35+,37?,38+,39?,40?,41?,42?/m1/s1
(3)Std. InChIKey: VDICFISFVFOIRL-WFRGYESZSA-N

The toxicity data is as follows