[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aS,4bR,6aS,7R,8R,9R,10aR,10bS,12R)-8,9,12-trihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-[(3S)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylate
PubChem CID: 162847630
Connections displayed (default: 10).
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| Topological Polar Surface Area | 214.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aS,4bR,6aS,7R,8R,9R,10aR,10bS,12R)-8,9,12-trihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-[(3S)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C36H58O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BTBAIXUKKFPJMR-VYZMXXPYSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -3.25 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.328 |
| Compound Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aS,4bR,6aS,7R,8R,9R,10aR,10bS,12R)-8,9,12-trihydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2-[(3S)-3-methyl-4-oxopentyl]-4,5,6,6a,8,9,10,10b,11,12-decahydro-3H-chrysene-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 682.393 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 682.393 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 682.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.569557600000003 |
| Inchi | InChI=1S/C36H58O12/c1-18(19(2)39)7-10-36(31(46)48-30-28(44)27(43)26(42)23(16-37)47-30)12-11-34(5)20(14-36)21(40)13-25-32(3)15-22(41)29(45)33(4,17-38)24(32)8-9-35(25,34)6/h14,18,21-30,37-38,40-45H,7-13,15-17H2,1-6H3/t18-,21+,22+,23+,24-,25-,26+,27-,28+,29-,30-,32-,33-,34+,35+,36-/m0/s1 |
| Smiles | C[C@@H](CC[C@@]1(CC[C@@]2(C(=C1)[C@@H](C[C@@H]3[C@]2(CC[C@H]4[C@@]3(C[C@H]([C@@H]([C@@]4(C)CO)O)O)C)C)O)C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Casimiroa Tetrameria (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cissus Quinquefolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Colchicum Speciosum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Heliomeris Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ligularia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rosa Laevigata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senecio Sinuatus (Plant) Rel Props:Source_db:cmaup_ingredients