[(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3-[(2R)-2-methylbutanoyl]oxy-5-(3-methylbutanoyloxy)-6-[[(2R)-2-methylbutanoyl]oxymethyl]oxan-4-yl] hexanoate
PubChem CID: 162853634
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 214.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3-[(2R)-2-methylbutanoyl]oxy-5-(3-methylbutanoyloxy)-6-[[(2R)-2-methylbutanoyl]oxymethyl]oxan-4-yl] hexanoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C33H56O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MREAITWKZWILOF-YZSCSSJISA-N |
| Fcsp3 | 0.8787878787878788 |
| Logs | -4.206 |
| Rotatable Bond Count | 23.0 |
| Logd | 2.245 |
| Compound Name | [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3-[(2R)-2-methylbutanoyl]oxy-5-(3-methylbutanoyloxy)-6-[[(2R)-2-methylbutanoyl]oxymethyl]oxan-4-yl] hexanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 692.362 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 692.362 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 692.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.1499352000000025 |
| Inchi | InChI=1S/C33H56O15/c1-8-11-12-13-23(36)44-27-26(45-24(37)14-18(4)5)22(16-42-30(40)19(6)9-2)43-32(28(27)46-31(41)20(7)10-3)48-33(17-35)29(39)25(38)21(15-34)47-33/h18-22,25-29,32,34-35,38-39H,8-17H2,1-7H3/t19-,20-,21-,22-,25-,26-,27+,28-,29+,32-,33+/m1/s1 |
| Smiles | CCCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)[C@H](C)CC)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)COC(=O)[C@H](C)CC)OC(=O)CC(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Patulum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Libanotis Condensata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Oxalis Repens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Polianthes Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients