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| CAS No.: | 80418-24-2 |
|---|---|
| Name: | Notoginsenoside R1 |
| Molecular Structure: | |
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| Formula: | C47H80O18 |
| Molecular Weight: | 933.141 |
| Synonyms: | Dammarane,b-D-glucopyranoside deriv.;Sanqi glucoside R1; |
| Density: | 1.39 g/cm3 |
| Melting Point: | 215～217℃ |
| Boiling Point: | 1010.526 °C at 760 mmHg |
| Flash Point: | 564.946 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22 |
| Safety: | 24/25 |
| PSA: | 298.14000 |
| LogP: | -0.41690 |
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Specification
The Notoginsenoside R1, with the CAS registry number 80418-24-2, is also known as β-D-glucopyranoside, (3β,6α,12β)-20-(β-D-glucopyranosyloxy)-3,12-dihydroxydammar-24-en-6-yl 2-O-β-D-xylopyranosyl-. This chemical's molecular formula is C47H80O18 and molecular weight is 933.13. What's more, its systematic name is called (3β,6α,12β)-20-(β-D-Glucopyranosyloxy)-3,12-dihydroxydammar-24-en-6-yl 2-O-β-D-xylopyranosyl-β-D-glucopyranoside. It should be stored at temperature of -20 °C.
Physical properties about Notoginsenoside R1 are: (1)ACD/LogP: 1.354; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 1.35; (4)ACD/LogD (pH 7.4): 1.35; (5)ACD/BCF (pH 5.5): 6.29; (6)ACD/BCF (pH 7.4): 6.29; (7)ACD/KOC (pH 5.5): 129.76; (8)ACD/KOC (pH 7.4): 129.76; (9)#H bond acceptors: 18; (10)#H bond donors: 12; (11)#Freely Rotating Bonds: 24; (12)Polar Surface Area: 298.14 Å2; (13)Index of Refraction: 1.614; (14)Molar Refractivity: 233.515 cm3; (15)Molar Volume: 669.768 cm3; (16)Polarizability: 92.572×10-24 cm3; (17)Surface Tension: 72.65 dyne/cm; (18)Density: 1.393 g/cm3; (19)Flash Point: 564.946 °C; (20)Enthalpy of Vaporization: 167.107 kJ/mol; (21)Boiling Point: 1010.526 °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]7[C@H](O[C@H]6[C@H](O[C@H]4C[C@@]2(C)[C@]5(C)CC[C@H]([C@](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(C)CC\C=C(/C)C)[C@H]5[C@H](O)C[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]34)O[C@H](CO)[C@@H](O)[C@@H]6O)OC[C@@H](O)[C@@H]7O
(2) InChI: InChI=1S/C47H80O18/c1-21(2)10-9-13-47(8,65-41-37(59)34(56)32(54)26(18-48)62-41)22-11-15-45(6)30(22)23(50)16-28-44(5)14-12-29(52)43(3,4)39(44)25(17-46(28,45)7)61-42-38(35(57)33(55)27(19-49)63-42)64-40-36(58)31(53)24(51)20-60-40/h10,22-42,48-59H,9,11-20H2,1-8H3/t22-,23+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,42+,44+,45+,46+,47-/m0/s1
(3) InChIKey: LLPWNQMSUYAGQI-OOSPGMBYSA-N