7beta,12alpha-Dihydroxykaurenolide
PubChem CID: 442019
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| Compound Synonyms | 7beta,12alpha-Dihydroxykaurenolide, 62107-03-3, (1S,2S,4S,5R,8R,9R,10R,13R,17S)-4,9-dihydroxy-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one, C09081, CHEBI:2296, DTXSID00331720, Q27105613 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 644.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2S,4S,5R,8R,9R,10R,13R,17S)-4,9-dihydroxy-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OSYJLXUUZYSFTC-OTFYASLDSA-N |
| Fcsp3 | 0.85 |
| Logs | -2.445 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.341 |
| Compound Name | 7beta,12alpha-Dihydroxykaurenolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.387928 |
| Inchi | InChI=1S/C20H28O4/c1-10-8-20-9-11(10)12(21)7-13(20)18(2)5-4-6-19(3)15(18)14(16(20)22)24-17(19)23/h11-16,21-22H,1,4-9H2,2-3H3/t11-,12+,13+,14-,15+,16+,18+,19-,20+/m1/s1 |
| Smiles | C[C@@]12CCC[C@@]3([C@H]1[C@H]([C@@H]([C@]45[C@H]2C[C@@H]([C@H](C4)C(=C)C5)O)O)OC3=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cucurbita Pepo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Siegesbeckia Gummifer (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all