(3beta)-3,17-Dihydroxy-28-norolean-12-en-16-one
PubChem CID: 20055795
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| Compound Synonyms | 81426-91-7, (3beta)-3,17-Dihydroxy-28-norolean-12-en-16-one, CHEMBL4744794, SCHEMBL21827117, DTXSID501256784, (3I(2))-3,17-Dihydroxy-28-norolean-12-en-16-one, (4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 870.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4a,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picen-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.8 |
| Molecular Formula | C29H46O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DNIUVLCJWDCWGK-VHNCRUBHSA-N |
| Fcsp3 | 0.896551724137931 |
| Logs | -5.298 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.11 |
| Compound Name | (3beta)-3,17-Dihydroxy-28-norolean-12-en-16-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 442.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.244940800000001 |
| Inchi | InChI=1S/C29H46O3/c1-24(2)14-15-29(32)19(16-24)18-8-9-21-26(5)12-11-22(30)25(3,4)20(26)10-13-27(21,6)28(18,7)17-23(29)31/h8,19-22,30,32H,9-17H2,1-7H3/t19-,20-,21+,22-,26-,27+,28+,29+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC(=O)[C@@]5([C@H]4CC(CC5)(C)C)O)C)C)(C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients