[(5'R,9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] acetate
PubChem CID: 5316917
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | CZCROZIJKBXZDP-PKLHVVLASA-N |
| Fcsp3 | 0.896551724137931 |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Compound Name | [(5'R,9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.324 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 851.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 456.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(5'R,9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] acetate |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -6.470535400000002 |
| Inchi | InChI=1S/C29H44O4/c1-17-8-13-29(31-16-17)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32-19(3)30)9-11-27(20,4)23(22)10-12-28(24,26)5/h6,17-18,21-26H,7-16H2,1-5H3/t17-,18?,21+,22?,23?,24?,25?,26?,27+,28+,29?/m1/s1 |
| Smiles | C[C@@H]1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CC[C@@H](C6)OC(=O)C)C)C)C)OC1 |
| Xlogp | 6.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C29H44O4 |
- 1. Outgoing r'ship
FOUND_INto/from Smilax Menispermoidea (Plant) Rel Props:Source_db:cmaup_ingredients