[(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] octanoate
PubChem CID: 162873547
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| Topological Polar Surface Area | 214.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| 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] octanoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Is Pains | False |
| Molecular Formula | C35H60O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LCSMIRWGKOPZRD-BVCMQXAPSA-N |
| Fcsp3 | 0.8857142857142857 |
| Rotatable Bond Count | 25.0 |
| 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] octanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 720.393 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 720.393 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 720.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.758870000000002 |
| Inchi | InChI=1S/C35H60O15/c1-8-11-12-13-14-15-25(38)46-29-28(47-26(39)16-20(4)5)24(18-44-32(42)21(6)9-2)45-34(30(29)48-33(43)22(7)10-3)50-35(19-37)31(41)27(40)23(17-36)49-35/h20-24,27-31,34,36-37,40-41H,8-19H2,1-7H3/t21-,22-,23-,24-,27-,28-,29+,30-,31+,34-,35+/m1/s1 |
| Smiles | CCCCCCCC(=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 |
| 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