CID 12992565
PubChem CID: 12992565
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| Compound Synonyms | CHEMBL1835431 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 753.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 4-[(3R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.8 |
| Molecular Formula | C26H40O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JUXMUKOXQMUUKD-GUWAIDGQSA-N |
| Fcsp3 | 0.8846153846153846 |
| Logs | -5.606 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.617 |
| Compound Name | CID 12992565 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.298 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 400.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.8928386 |
| Inchi | InChI=1S/C26H40O3/c1-23(2)20-7-6-19-18(24(20,3)11-10-21(23)27)9-13-25(4)17(8-12-26(19,25)5)16-14-22(28)29-15-16/h6,16-18,20-21,27H,7-15H2,1-5H3/t16?,17-,18-,20-,21+,24+,25-,26+/m0/s1 |
| Smiles | C[C@@]12CC[C@H]3C(=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)[C@]1(CC[C@H]2C5CC(=O)OC5)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dysoxylum Lenticellatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all