(22R,25R)-spirosolan-3beta-ol
PubChem CID: 10136625
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| Compound Synonyms | (22R,25R)-spirosolan-3beta-ol, SOLADULCIDINE, SCHEMBL1746833, LMST01150002, (1R,2S,4S,6R,7S,8R,9S,12S,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 |
|---|---|
| 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,6R,7S,8R,9S,12S,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-QTGNNMJYSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.54 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.848 |
| Compound Name | (22R,25R)-spirosolan-3beta-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]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O)C)C)O[C@]16CCC(CN6)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Dulcamara (Plant) Rel Props:Source_db:cmaup_ingredients