(1R,2R,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-4,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-11-one
PubChem CID: 163070705
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | MUZWXBZUKVATLJ-UNSSSLRASA-N |
| Fcsp3 | 0.8888888888888888 |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Compound Name | (1R,2R,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-4,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-11-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.288 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 868.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 444.6 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2R,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-4,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-11-one |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -4.662994400000001 |
| Inchi | InChI=1S/C27H40O5/c1-15-7-10-27(31-14-15)16(2)23-25(4)13-21(29)22-19(20(25)12-26(23,30)32-27)6-5-17-11-18(28)8-9-24(17,22)3/h5,15-16,18-20,22-23,28,30H,6-14H2,1-4H3/t15-,16+,18+,19-,20-,22-,23-,24+,25+,26+,27-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@@H]3[C@]4(CC(=O)[C@H]5[C@@H]([C@H]4C[C@@]3(O2)O)CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1 |
| Xlogp | 3.3 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C27H40O5 |
- 1. Outgoing r'ship
FOUND_INto/from Toona Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients