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| CAS No.: | 20736-09-8 |
|---|---|
| Name: | Saikosaponin A |
| Molecular Structure: | |
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| Formula: | C42H68O13 |
| Molecular Weight: | 780.994 |
| Synonyms: | SaikosaponinA (8CI);(3beta,4alpha,16beta)-13,28-Epoxy-16,23-dihydroxyolean-11-en-3-yl-6-deoxy-3-O-beta-D-glucopyranosyl-beta-D-galactopyranoside;β-D-Galactopyranoside, (3β,4α,16β)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl 6-deoxy-3-O-β-D-glucopyranosyl-; |
| EINECS: | 244-001-6 |
| Density: | 1.36 g/cm3 |
| Melting Point: | 225 - 235oC |
| Boiling Point: | 893.675 °C at 760 mmHg |
| Flash Point: | 494.277 °C |
| Appearance: | White crystalline powder |
| Safety: | 24/25 |
| PSA: | 207.99000 |
| LogP: | 1.77690 |
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Specification
The Saikosaponin A, with the CAS registry number 20736-09-8, is also known as β-D-Galactopyranoside, (3β,4α,16β)-13,28-epoxy-16,23-dihydroxyolean-11-en-3-yl-6-deoxy-3-O-β-D-glucopyranosyl-. It belongs to the product category of Saponins. Its EINECS number is 244-001-6. This chemical's molecular formula is C42H68O13 and molecular weight is 780.98. What's more, its systematic name is (3β,13α,16β,17α)-16,23-Dihydroxy-13,28-epoxyolean-11-en-3-yl 6-deoxy-3-O-β-D-glucopyranosyl-β-D-galactopyranoside.
Physical properties of Saikosaponin A are: (1)ACD/LogP: 3.756; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 3.76; (4)ACD/LogD (pH 7.4): 3.76; (5)ACD/BCF (pH 5.5): 420.81; (6)ACD/BCF (pH 7.4): 420.81; (7)ACD/KOC (pH 5.5): 2628.12; (8)ACD/KOC (pH 7.4): 2628.11; (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: 1.616; (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.
You can still convert the following datas into molecular structure:
(1)SMILES: O[C@@H]8[C@@H](O)[C@H](O)[C@H](O[C@H]8O[C@@H]1[C@@H](O)[C@@H](O[C@H](C)[C@@H]1O)O[C@H]6CC[C@@]5([C@H]4/C=C\[C@@]72OC[C@]3([C@H]2CC(C)(C)CC3)[C@@H](O)C[C@]7([C@]4(C)CC[C@H]5[C@]6(C)CO)C)C)CO
(2)Std. InChI: InChI=1S/C42H68O13/c1-21-28(46)33(55-34-31(49)30(48)29(47)22(18-43)53-34)32(50)35(52-21)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: KYWSCMDFVARMPN-MSSMMRRTSA-N