CID 10719539
PubChem CID: 10719539
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL451975, AKOS040752403 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (9S,10R,13R,16R,17R)-10-hydroxy-8,8,13,17-tetramethyl-16-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-trien-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C30H40O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XOZSMWFUVBFKTJ-BCXZRNOBSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -5.14 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.219 |
| Compound Name | CID 10719539 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.288 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 480.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.071099000000002 |
| Inchi | InChI=1S/C30H40O5/c1-17-7-9-24(34-27(17)33)18(2)21-12-14-30(6)22-16-23(31)26-20(8-10-25(32)35-28(26,3)4)15-19(22)11-13-29(21,30)5/h7-8,10,15,18,21,23-24,26,31H,9,11-14,16H2,1-6H3/t18-,21+,23+,24-,26-,29+,30-/m0/s1 |
| Smiles | CC1=CC[C@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CCC4=C3C[C@H]([C@@H]5C(=C4)C=CC(=O)OC5(C)C)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Lancilimba (Plant) Rel Props:Source_db:cmaup_ingredients