rubiarboside G 28-acetate
PubChem CID: 56600068
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| Compound Synonyms | rubiarboside G 28-acetate, CHEBI:69508, CHEMBL1835875, DTXSID201100326, Q27137847, [(1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-9-{[6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl]oxy}-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-(propan-2-yl)-1,2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-3aH-cyclopenta[a]chrysen-3a-yl]methyl acetate, 1338588-90-1, 28-acetoxy-3beta,7beta,19alpha-trihydroxyarbor- 9(11)-en-3-O-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside, I(2)-D-Glucopyranoside, (3I(2),7I(2),19I+/-,21I(2))-17-[(acetyloxy)methyl]-7,19-dihydroxy-13-methyl-Aa(2)-neo-26,28-dinorgammacer-9(11)-en-3-yl 6-O-I(2)-D-glucopyranosyl- |
|---|---|
| Topological Polar Surface Area | 245.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1570.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | [(1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C44H72O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IWIDIYBHYIVHDJ-CDWPMCCOSA-N |
| Fcsp3 | 0.9318181818181818 |
| Logs | -3.672 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.227 |
| Compound Name | rubiarboside G 28-acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 840.487 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 840.487 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 841.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.496979000000003 |
| Inchi | InChI=1S/C44H72O15/c1-20(2)23-15-25(48)37-43(8)12-9-22-30(42(43,7)13-14-44(23,37)19-56-21(3)46)24(47)16-28-40(4,5)29(10-11-41(22,28)6)59-39-36(54)34(52)32(50)27(58-39)18-55-38-35(53)33(51)31(49)26(17-45)57-38/h9,20,23-39,45,47-54H,10-19H2,1-8H3/t23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38+,39-,41+,42-,43+,44+/m0/s1 |
| Smiles | CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)O)C)C)COC(=O)C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all