Rubusoside
PubChem CID: 24721373
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| Compound Synonyms | Rubusoside, 64849-39-4, UNII-TCV5K3M3GX, TCV5K3M3GX, CHEBI:145021, Kaur-16-en-18-oic acid, 13-(beta-D-glucopyranosyloxy)-, beta-D-glucopyranosyl ester, (4alpha)-, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10R,13S)-5,9-dimethyl-14-methylidene-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate, 1-o-[(5, A,9, A,10, A,13, A)-13-(, A-d-glucopyranosyloxy)-18-oxokaur-16-en-18-yl]-, A-d-glucopyranose, 1-O-[(8alpha,9beta,10alpha,13alpha)-13-(beta-D-glucopyranosyloxy)-18-oxokaur-16-en-18-yl]-beta-D-glucopyranose, 1-O-[13alpha-(beta-D-glucopyranosyloxy)-18-oxo-5beta,8alpha,9beta,10alpha-kaur-16-en-18-yl]-beta-D-glucopyranose, KAUR-16-EN-18-OIC ACID, 13-(.BETA.-D-GLUCOPYRANOSYLOXY)-, .BETA.-D-GLUCOPYRANOSYL ESTER, (4.ALPHA.)-, Rubusoside?, ((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (1R,4S,5R,9S,10R,13S)-5,9-dimethyl-14-methylidene-13-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxytetracyclo(11.2.1.01,10.04,9)hexadecane-5-carboxylate, 1-o-((5, A,9, A,10, A,13, A)-13-(, A-d-glucopyranosyloxy)-18-oxokaur-16-en-18-yl)-, A-d-glucopyranose, 1-O-(13alpha-(beta-D-glucopyranosyloxy)-18-oxo-5beta,8alpha,9beta,10alpha-kaur-16-en-18-yl)-beta-D-glucopyranose, Kaur-16-en-18-oic acid, 13-(ss-D-glucopyranosyloxy)-, ss-D-glucopyranosyl ester, (4a)-, 1H-2,10a-Ethanophenanthrene, kaur-16-en-18-oic acid deriv., Rubusoside, Rubusoside (Standard), RUBUSOSIDE [INCI], CHEMBL499256, SCHEMBL12857253, HY-N0668R, YWPVROCHNBYFTP-OSHKXICASA-N, HY-N0668, MSK40347, s9130, AKOS040757694, CCG-270322, CS-5805, FR73971, BS-42210, DA-57570, Q27289906, (4alpha)-13-(beta-D-glucopyranosyloxy)kaur-16-en-18-oic acid beta-D-glucopyranosyl ester, RubusosideKaur-16-en-18-oic acid, 13-(beta-D-glucopyranosyloxy)-, beta-D-glucopyranosyl ester, (4alpha)-, 1-O-[(8alpha,9beta,10alpha,13alpha)-13-(beta-D-glucopyranosyloxy)-18-oxokaur-16-en-18-yl]-beta-D-glucopyranose, UNII-TCV5K3M3GX |
|---|---|
| Topological Polar Surface Area | 216.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Inchi Key | YWPVROCHNBYFTP-OSHKXICASA-N |
| Rotatable Bond Count | 7.0 |
| Heavy Atom Count | 45.0 |
| Compound Name | Rubusoside |
| Exact Mass | 642.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 642.325 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 642.7 |
| Database Name | npass_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4S,5R,9S,10R,13S)-5,9-dimethyl-14-methylidene-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(41)44-26-24(39)22(37)20(35)16(12-33)42-26)19(31)6-10-32(15,14-31)45-27-25(40)23(38)21(36)17(13-34)43-27/h16-27,33-40H,1,4-14H2,2-3H3/t16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/m1/s1 |
| Smiles | C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| Xlogp | 0.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C32H50O13 |
- 1. Outgoing r'ship
FOUND_INto/from Stevia Rebaudiana (Plant) Rel Props:Source_db:npass_chem_all