(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,14S,15R,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,15,16,18-tetrol
PubChem CID: 162920477
Connections displayed (default: 10).
Loading graph...
| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | OJOIREGWGDMNGQ-VWAMWEEXSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Compound Name | (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,14S,15R,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,15,16,18-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.314 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 805.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 464.6 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,14S,15R,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14,15,16,18-tetrol |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -4.686386600000001 |
| Inchi | InChI=1S/C27H44O6/c1-14-5-10-27(32-13-14)15(2)21-20(33-27)11-18-16-6-9-26(31)12-19(28)22(29)23(30)25(26,4)17(16)7-8-24(18,21)3/h14-23,28-31H,5-13H2,1-4H3/t14-,15+,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[C@@H]4[C@@]3(CC[C@H]5[C@@H]4CC[C@]6([C@@]5([C@@H]([C@@H]([C@H](C6)O)O)O)C)O)C)C)OC1 |
| Xlogp | 3.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C27H44O6 |
- 1. Outgoing r'ship
FOUND_INto/from Hydrangea Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Melicope Semecarpifolia (Plant) Rel Props:Source_db:cmaup_ingredients