(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',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: 162878117
Connections displayed (default: 10).
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| Topological Polar Surface Area | 76.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 868.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',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 | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C27H40O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IBRKXUSSHOIDKZ-WWLFVZJFSA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -4.753 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.109 |
| Compound Name | (1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',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 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 444.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.373194400000002 |
| Inchi | InChI=1S/C27H40O5/c1-15-22-21(32-27(15)10-9-24(2,30)14-31-27)12-19-18-6-5-16-11-17(28)7-8-25(16,3)23(18)20(29)13-26(19,22)4/h5,15,17-19,21-23,28,30H,6-14H2,1-4H3/t15-,17-,18-,19-,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(=O)[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O[C@]16CC[C@@](CO6)(C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Toona Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients