(1R,2R,4S,5'S,6R,7S,8S,9S,12R,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4,8,16-triol
PubChem CID: 163073816
Connections displayed (default: 10).
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| Topological Polar Surface Area | 79.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 842.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2R,4S,5'S,6R,7S,8S,9S,12R,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4,8,16-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C27H42O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RRWWOGBAGLECDQ-MOLITHMHSA-N |
| Fcsp3 | 0.925925925925926 |
| Logs | -4.493 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.623 |
| Compound Name | (1R,2R,4S,5'S,6R,7S,8S,9S,12R,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4,8,16-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.303 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 446.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.914893600000001 |
| Inchi | InChI=1S/C27H42O5/c1-16-7-12-25(31-15-16)17(2)27(30)24(4)11-9-21-20(22(24)14-26(27,29)32-25)6-5-18-13-19(28)8-10-23(18,21)3/h5,16-17,19-22,28-30H,6-15H2,1-4H3/t16-,17+,19-,20+,21+,22+,23-,24-,25+,26-,27-/m0/s1 |
| Smiles | C[C@H]1CC[C@@]2([C@H]([C@@]3([C@]4(CC[C@@H]5[C@H]([C@H]4C[C@@]3(O2)O)CC=C6[C@@]5(CC[C@@H](C6)O)C)C)O)C)OC1 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Telekia Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients