(1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-3a-formyl-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-(propan-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside
PubChem CID: 56600268
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| Compound Synonyms | rubiarboside G 28-al, CHEBI:69510, DTXSID401100277, (1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-3a-formyl-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-(propan-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside, 1338588-94-5, 28beta-formyl-3beta,7beta,19alpha-trihydroxyarbor-9(11)-en-3-O-beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside, Aa(2)-Neo-26,28-dinorgammacer-9(11)-ene-17-carboxaldehyde, 3-[(6-O-I(2)-D-glucopyranosyl-I(2)-D-glucopyranosyl)oxy]-7,19-dihydroxy-13-methyl-, (3I(2),7I(2),19I+/-,21I(2))- |
|---|---|
| Topological Polar Surface Area | 236.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1490.0 |
| Database Name | cmaup_ingredients;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]chrysene-3a-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C42H68O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LILZAHFTZBUNDM-REZAIECBSA-N |
| Fcsp3 | 0.9285714285714286 |
| Logs | -3.356 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.912 |
| Compound Name | (1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bR)-3a-formyl-1,6-dihydroxy-5a,8,8,11a,13a-pentamethyl-3-(propan-2-yl)-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-yl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 796.461 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 796.461 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 797.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.908550400000003 |
| Inchi | InChI=1S/C42H68O14/c1-19(2)21-14-23(46)35-41(7)11-8-20-28(40(41,6)12-13-42(21,35)18-44)22(45)15-26-38(3,4)27(9-10-39(20,26)5)56-37-34(52)32(50)30(48)25(55-37)17-53-36-33(51)31(49)29(47)24(16-43)54-36/h8,18-19,21-37,43,45-52H,9-17H2,1-7H3/t21-,22-,23+,24+,25+,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(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)C=O)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