(1R,2S,3S,4R,5'R,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]-3,16-diol
PubChem CID: 102093831
Connections displayed (default: 10).
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| Topological Polar Surface Area | 61.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 729.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1R,2S,3S,4R,5'R,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]-3,16-diol |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C27H45NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FBBNBCYJERUAGT-VCUHZSQTSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.057 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.597 |
| Compound Name | (1R,2S,3S,4R,5'R,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]-3,16-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 431.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 431.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 431.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.817447800000002 |
| Inchi | InChI=1S/C27H45NO3/c1-15-7-12-27(28-14-15)16(2)21-24(31-27)23(30)22-19-6-5-17-13-18(29)8-10-25(17,3)20(19)9-11-26(21,22)4/h15-24,28-30H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22-,23+,24-,25+,26-,27-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)[C@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)O)C)NC1 |
| 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