2alpha-acetoxy-28-acetylrubiarboside G
PubChem CID: 56600267
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| Compound Synonyms | 2alpha-acetoxy-28-acetylrubiarboside G, CHEBI:69509, DTXSID501099358, Q27137848, [(1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-10-(acetyloxy)-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, 1338588-92-3, 2alpha,28-diacetoxy-3beta,7beta,19alpha-trihydroxyarbor-9(11)-en-3-O-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside, I(2)-D-Glucopyranoside, (2I+/-,3I(2),7I(2),19I+/-,21I(2))-2-(acetyloxy)-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 | 272.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1720.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | [(1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-10-acetyloxy-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 | 1.4 |
| Molecular Formula | C46H74O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AOBLQNHRIORKQD-OWMKJQNQSA-N |
| Fcsp3 | 0.9130434782608696 |
| Logs | -3.213 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.896 |
| Compound Name | 2alpha-acetoxy-28-acetylrubiarboside G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 898.493 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 898.493 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 899.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.472802200000004 |
| Inchi | InChI=1S/C46H74O17/c1-20(2)24-14-26(51)38-45(9)11-10-23-31(44(45,8)12-13-46(24,38)19-59-21(3)48)25(50)15-30-42(5,6)39(27(60-22(4)49)16-43(23,30)7)63-41-37(57)35(55)33(53)29(62-41)18-58-40-36(56)34(54)32(52)28(17-47)61-40/h10,20,24-41,47,50-57H,11-19H2,1-9H3/t24-,25-,26+,27+,28+,29+,30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40+,41-,43+,44-,45+,46+/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(C[C@H]([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)OC(=O)C)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