(1R,2S,4S,5'S,6S,7R,9S,12R,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol
PubChem CID: 50987408
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 | 696.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2S,4S,5'S,6S,7R,9S,12R,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol |
| Prediction Hob | 1.0 |
| Xlogp | 6.2 |
| Molecular Formula | C27H45NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XYNPYHXGMWJBLV-IAQRSOHTSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.855 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.954 |
| Compound Name | (1R,2S,4S,5'S,6S,7R,9S,12R,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 415.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 415.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 415.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.329404400000001 |
| Inchi | InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21+,22-,23-,24?,25-,26-,27-/m0/s1 |
| Smiles | C[C@H]1CC[C@]2([C@@H](C3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@@H]5[C@H]4CC[C@@H]6[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 Solanum Demissum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Solanum Lycopersicum (Plant) Rel Props:Source_db:cmaup_ingredients