3b,14-Dihydroxy-5b-card-20(22)-enolide
PubChem CID: 44135534
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| Compound Synonyms | 3b,14-Dihydroxy-5b-card-20(22)-enolide, NSC 119993, NSC 277290, Odorigeni, Urarigenin, HMS3373L18 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 686.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 3-[(10S,13R,14S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C23H34O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XZTUSOXSLKTKJQ-BBSRAQKVSA-N |
| Fcsp3 | 0.8695652173913043 |
| Logs | -4.566 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.113 |
| Compound Name | 3b,14-Dihydroxy-5b-card-20(22)-enolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 374.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 374.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.759230200000001 |
| Inchi | InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15?,16?,17?,18?,19?,21-,22+,23-/m0/s1 |
| Smiles | C[C@]12CCC(CC1CCC3C2CC[C@]4([C@@]3(CCC4C5=CC(=O)OC5)O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adonis Amurensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Digitalis Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients