(1S,2R,4S,5'S,6R,7S,8R,9S,12S,13S,14S,15R,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,15,16-triol
PubChem CID: 162932221
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | SRTGQBIWSBCVSM-HTWYKPRSSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Compound Name | (1S,2R,4S,5'S,6R,7S,8R,9S,12S,13S,14S,15R,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,15,16-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.319 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 758.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 448.6 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1S,2R,4S,5'S,6R,7S,8R,9S,12S,13S,14S,15R,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,15,16-triol |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -5.481792800000001 |
| Inchi | InChI=1S/C27H44O5/c1-14-7-10-27(31-13-14)15(2)22-21(32-27)12-19-17-6-5-16-11-20(28)23(29)24(30)26(16,4)18(17)8-9-25(19,22)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15-,16+,17+,18-,19+,20-,21-,22-,23+,24+,25-,26-,27+/m0/s1 |
| Smiles | C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5([C@@H]([C@@H]([C@H](C6)O)O)O)C)C)C)OC1 |
| Xlogp | 4.5 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C27H44O5 |
- 1. Outgoing r'ship
FOUND_INto/from Hydrangea Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Melicope Semecarpifolia (Plant) Rel Props:Source_db:cmaup_ingredients