InChI: | InChI=1/C36H60O7/c1-20(2)10-9-11-21(3)22-12-16-36(8)28(22)23(38)18-26-34(6)15-14-27(33(4,5)25(34)13-17-35(26,36)7)43-32-31(41)30(40)29(39)24(19-37)42-32/h10-11,22-32,37-41H,9,12-19H2,1-8H3/b21-11-/t22-,23+,24-,25?,26?,27?,28+,29-,30+,31-,32+,34+,35-,36+/m1/s1 |
Specification: |
This chemical is called Ginsenoside Rh3, and its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(8R,10R,12S,13R,14S,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol. With the molecular formula of C36H60O7, its molecular weight is 604.86. In addition, the CAS registry number of the Ginsenoside Rh3 is 105558-26-7. Moreover, this chemical is from the leaves of Panax ginseng C.
Other characteristics of the Ginsenoside Rh3 can be summarised as followings: (1)XLogP3-AA: 7; (2)H-Bond Donor: 5; (3)H-Bond Acceptor: 7; (4)Rotatable Bond Count: 6; (5)Exact Mass: 604.433904; (6)MonoIsotopic Mass: 604.433904; (7)Topological Polar Surface Area: 120; (8)Heavy Atom Count: 43; (9)Formal Charge: 0; (10)Complexity: 1080; (11)Isotope Atom Count: 0; (12)Defined Atom StereoCenter Count: 11; (13)Undefined Atom StereoCenter Count: 3; (14)Defined Bond StereoCenter Count: 1; (15)Undefined Bond StereoCenter Count: 0; (16)Covalently-Bonded Unit Count: 1.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(=CCC=C(C)C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)C
(2)Isomeric SMILES: CC(=CC/C=C(/C)\[C@H]1CC[C@]2([C@@H]1[C@H](CC3[C@]2(CCC4[C@@]3(CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)C
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