(1S,2S,4R,5'R,6R,7S,8R,9S,12S,13R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-11,20-dione
PubChem CID: 162969502
Connections displayed (default: 10).
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 894.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2S,4R,5'R,6R,7S,8R,9S,12S,13R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-11,20-dione |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C27H38O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | STBAMMXQHOOUEO-VIRYAVFASA-N |
| Fcsp3 | 0.8518518518518519 |
| Logs | -4.506 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.467 |
| Compound Name | (1S,2S,4R,5'R,6R,7S,8R,9S,12S,13R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-11,20-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 442.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.461495200000002 |
| Inchi | InChI=1S/C27H38O5/c1-14-5-8-27(31-13-14)15(2)23-21(32-27)11-18-22-19(29)10-16-9-17(28)6-7-25(16,3)24(22)20(30)12-26(18,23)4/h10,14-15,17-18,21-24,28H,5-9,11-13H2,1-4H3/t14-,15+,17-,18+,21-,22-,23+,24+,25+,26+,27-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@H](O2)C[C@@H]4[C@@]3(CC(=O)[C@H]5[C@H]4C(=O)C=C6[C@@]5(CC[C@H](C6)O)C)C)C)OC1 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Toona Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients