Basic information
- Name:
β-D-Glucopyranoside, (3β,12β)-3-(β-D-glucopyranosyloxy)-12-hydroxydammar-24-en-20-yl 6-O-β-D-xylopyranosyl-
- Superlist Name:
- Gypenoside IX
- CAS No.:
80321-63-7
- Molecular Structure:
- Formula:
- C47H80O17
- Molecular Weight:
- 917.13
- Synonyms:
- Dammarane,b-D-glucopyranoside deriv.;Gynosaponin I;Notoginsenoside Fd;
- Density:
- 1.34 g/cm3
- Boiling Point:
- 980.2 °C at 760 mmHg
- Flash Point:
- 546.6 °C
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Specification
The CAS register number of Gypenoside IX is 80321-63-7. It also can be called as b-D-Glucopyranoside, (3b,12b)-3-(b-D-glucopyranosyloxy)-12-hydroxydammar-24-en-20-yl 6-O-b-D-xylopyranosyl- and the IUPAC name about this chemical is (2R,3R,4S,5S,6R)-2-[[(10R,12S,14R)-17-[(2R)-2-[(2S,3R,4R,5S,6R)-6-[[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol. The molecular formula about this chemical is C47H80O17 and molecular weight is 917.127900 g/mol.
Physical properties about Gypenoside IX are: (1)ACD/LogP: 5.50; (2)# of Rule of 5 Violations: 4; (3)#H bond acceptors: 17; (4)#H bond donors: 10; (5)#Freely Rotating Bonds: 23; (6)Polar Surface Area: 156.91Å2; (7)Index of Refraction: 1.597; (8)Molar Refractivity: 232.17 cm3; (9)Molar Volume: 680.9 cm3; (10)Polarizability: 92.04x10-24cm3; (11)Surface Tension: 66.6 dyne/cm; (12)Enthalpy of Vaporization: 161.93 kJ/mol; (13)Boiling Point: 980.2 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: O([C@H]7[C@H](OC[C@H]6O[C@@H](O[C@](C)(CC\C=C(/C)C)C4CC[C@]3(C)C5CCC2C(C)(C)C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC[C@]2(C)C5C[C@H](O)C34)[C@H](O)[C@H](O)[C@@H]6O)OC[C@@H](O)[C@@H]7O)C
(2)InChI: InChI=1/C47H80O17/c1-22(2)10-9-15-47(7,64-42-39(57)37(55)35(53)29(62-42)21-60-43-40(58-8)33(51)27(50)20-59-43)24-13-16-46(6)23-11-12-30-44(3,4)31(14-17-45(30,5)25(23)18-26(49)32(24)46)63-41-38(56)36(54)34(52)28(19-48)61-41/h10,23-43,48-57H,9,11-21H2,1-8H3/t23?,24?,25?,26-,27+,28+,29+,30?,31?,32?,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43-,45+,46+,47+/m0/s1
(3)InChIKey: BNZOLFYVVATYOM-SGAXLEMTBB