(1R,2S,4S,5'S,6S,7S,8R,12S,13R,16S)-5',7,8,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-9,18-diene-6,2'-piperidine]-16-ol
PubChem CID: 162976109
Connections displayed (default: 10).
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| Topological Polar Surface Area | 41.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 803.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2S,4S,5'S,6S,7S,8R,12S,13R,16S)-5',7,8,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-9,18-diene-6,2'-piperidine]-16-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C27H41NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XLQGICHHYYWYIU-QSHBIFBCSA-N |
| Fcsp3 | 0.8518518518518519 |
| Logs | -5.23 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.06 |
| Compound Name | (1R,2S,4S,5'S,6S,7S,8R,12S,13R,16S)-5',7,8,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-9,18-diene-6,2'-piperidine]-16-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 411.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 411.314 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 411.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.201906000000001 |
| Inchi | InChI=1S/C27H41NO2/c1-16-9-12-27(28-15-16)17(2)26(4)23-8-7-22-20(21(23)14-24(26)30-27)6-5-18-13-19(29)10-11-25(18,22)3/h5,8,16-17,19-22,24,28-29H,6-7,9-15H2,1-4H3/t16-,17-,19-,20-,21-,22-,24-,25-,26+,27-/m0/s1 |
| Smiles | C[C@H]1CC[C@]2([C@H]([C@]3([C@@H](O2)C[C@@H]4C3=CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tanacetum Parthenium (Plant) Rel Props:Source_db:cmaup_ingredients