rubianol-e 3-O-(6'-O-acetyl)-beta-D-glucopyranoside
PubChem CID: 56600067
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| Compound Synonyms | rubianol-e 3-O-(6'-O-acetyl)-beta-D-glucopyranoside, CHEBI:69507, DTXSID101100078, Q27137846, [(1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-9-[(6-O-acetyl-beta-D-glucopyranosyl)oxy]-10-(acetyloxy)-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, 1338588-88-7, 2alpha,28-diacetoxy-3beta,7beta,19alpha-trihydroxyarbor-9(11)-en-3-O-(6'-O-acetyl)-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-acetate |
|---|---|
| Topological Polar Surface Area | 199.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1530.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-6-[[(1R,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-10-acetyloxy-3a-(acetyloxymethyl)-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C42H66O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MIOBGTKJTCKTTC-XADNGMGVSA-N |
| Fcsp3 | 0.8809523809523809 |
| Logs | -4.191 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.69 |
| Compound Name | rubianol-e 3-O-(6'-O-acetyl)-beta-D-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 778.45 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 778.45 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 779.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.161257400000002 |
| Inchi | InChI=1S/C42H66O13/c1-20(2)25-15-27(47)35-41(10)12-11-24-31(40(41,9)13-14-42(25,35)19-52-22(4)44)26(46)16-30-38(6,7)36(28(53-23(5)45)17-39(24,30)8)55-37-34(50)33(49)32(48)29(54-37)18-51-21(3)43/h11,20,25-37,46-50H,12-19H2,1-10H3/t25-,26-,27+,28+,29+,30-,31-,32+,33-,34+,35+,36-,37-,39+,40-,41+,42+/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)COC(=O)C)O)O)O)OC(=O)C)C)O)C)C)COC(=O)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients