(2R,5R,6R)-6-hydroxy-2,6,8,9-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.5]dec-8-ene-7,10-dione
PubChem CID: 118721519
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| Compound Synonyms | CHEMBL3356398, BDBM50041412 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 738.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,5R,6R)-6-hydroxy-2,6,8,9-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.5]dec-8-ene-7,10-dione |
| Prediction Hob | 0.0 |
| Target Id | NPT178 |
| Xlogp | 8.0 |
| Molecular Formula | C29H50O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XSELOQGXDYVVCH-CYDJTLQWSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -5.629 |
| Rotatable Bond Count | 12.0 |
| Logd | 6.676 |
| Compound Name | (2R,5R,6R)-6-hydroxy-2,6,8,9-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.5]dec-8-ene-7,10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 462.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.988333000000003 |
| Inchi | InChI=1S/C29H50O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-27(7)18-19-29(33-27)26(31)24(6)23(5)25(30)28(29,8)32/h20-22,32H,9-19H2,1-8H3/t21-,22-,27-,28+,29+/m1/s1 |
| Smiles | CC1=C(C(=O)[C@@]2(CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@](C1=O)(C)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caulerpa Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gynura Segetum (Plant) Rel Props:Source_db:cmaup_ingredients