[(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,5-bis[[(2R)-2-methylbutanoyl]oxy]-6-[[(2R)-2-methylbutanoyl]oxymethyl]oxan-4-yl] hexanoate
PubChem CID: 162986076
Connections displayed (default: 10).
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| 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 | 12.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,5-bis[[(2R)-2-methylbutanoyl]oxy]-6-[[(2R)-2-methylbutanoyl]oxymethyl]oxan-4-yl] hexanoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C33H56O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MOIRSFQHMBEIEL-HIORKQLYSA-N |
| Fcsp3 | 0.8787878787878788 |
| Logs | -3.975 |
| Rotatable Bond Count | 23.0 |
| Logd | 1.893 |
| Compound Name | [(2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,5-bis[[(2R)-2-methylbutanoyl]oxy]-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 | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.231835200000002 |
| Inchi | InChI=1S/C33H56O15/c1-8-12-13-14-23(36)44-26-25(45-30(40)19(6)10-3)22(16-42-29(39)18(5)9-2)43-32(27(26)46-31(41)20(7)11-4)48-33(17-35)28(38)24(37)21(15-34)47-33/h18-22,24-28,32,34-35,37-38H,8-17H2,1-7H3/t18-,19-,20-,21-,22-,24-,25-,26+,27-,28+,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)[C@H](C)CC |
| 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