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| CAS No.: | 20311-51-7 |
|---|---|
| Name: | Solamargine |
| Molecular Structure: | |
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| Formula: | C45H73NO15 |
| Molecular Weight: | 868.072 |
| Synonyms: | Solamargin;SOLAMERGINE; |
| Density: | 1.38g/cm3 |
| Melting Point: | 301 °C |
| PSA: | 238.48000 |
| LogP: | 1.14350 |
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Specification
The Solamargine, with CAS registry number 20311-51-7, belongs to the following product category: Alkaloids. It has the systematic name of (3β,22α,25R)-spirosol-5-en-3-yl 6-deoxy-α-L-mannopyranosyl-(1->2)-[6-deoxy-α-L-mannopyranosyl-(1->4)]-β-D-glucopyranoside. And the chemical formula of this chemical is C45H73NO15.
Physical properties of Solamargine: (1)ACD/LogP: 7.19; (2)# of Rule of 5 Violations: 4; (3)ACD/LogD (pH 5.5): 4.33; (4)ACD/LogD (pH 7.4): 5.85; (5)ACD/BCF (pH 5.5): 237.2; (6)ACD/BCF (pH 7.4): 7882.19; (7)ACD/KOC (pH 5.5): 269.22; (8)ACD/KOC (pH 7.4): 8946.13; (9)#H bond acceptors: 16; (10)#H bond donors: 9; (11)#Freely Rotating Bonds: 15; (12)Polar Surface Area: 141.69 Å2; (13)Index of Refraction: 1.618; (14)Molar Refractivity: 219.36 cm3; (15)Molar Volume: 625.3 cm3; (16)Polarizability: 86.96×10-24cm3; (17)Surface Tension: 68.6 dyne/cm; (18)Density: 1.38 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: O([C@H]8[C@H](O[C@@H]5C/C4=C/C[C@H]3[C@@H]6C[C@@H]2O[C@@]1(NC[C@H](C)CC1)[C@@H](C)[C@@H]2[C@@]6(C)CC[C@@H]3[C@@]4(C)CC5)O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@@H]8O)[C@@H]9O[C@ H]([C@H](O)[C@@H](O)[C@H]9O)C
(2)InChI: InChI=1/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1
(3)InChIKey: MBWUSSKCCUMJHO-ZGXDEBHDBL