(1R,2S,5'S,6R,7S,8R,9S,12S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-one
PubChem CID: 10916686
Connections displayed (default: 10).
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| Topological Polar Surface Area | 35.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 734.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2S,5'S,6R,7S,8R,9S,12S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-one |
| Prediction Hob | 1.0 |
| Xlogp | 6.1 |
| Molecular Formula | C27H42O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CIBAPVLFORANSS-SMLJZQCGSA-N |
| Fcsp3 | 0.9629629629629628 |
| Logs | -4.507 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.851 |
| Compound Name | (1R,2S,5'S,6R,7S,8R,9S,12S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 414.313 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.313 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 414.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.234806000000002 |
| Inchi | InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-18,20-24H,5-15H2,1-4H3/t16-,17-,18?,20+,21-,22-,23?,24-,25-,26-,27+/m0/s1 |
| Smiles | C[C@H]1CC[C@@]2([C@H]([C@H]3C(O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CCC6[C@@]5(CCC(=O)C6)C)C)C)OC1 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Collettii (Plant) Rel Props:Source_db:cmaup_ingredients