(1R,4aR,6aR,6bS,8aR,12aS,14R,14aS,14bS)-1,8a,14-trihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,9,10,12,12a,14,14a-dodecahydropicene-3,8-dione
PubChem CID: 162658477
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| Compound Synonyms | CHEMBL4759155 |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 979.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,4aR,6aR,6bS,8aR,12aS,14R,14aS,14bS)-1,8a,14-trihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,9,10,12,12a,14,14a-dodecahydropicene-3,8-dione |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C29H44O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TVZGFUUOLVSYIC-ZFECRFILSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -4.655 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.408 |
| Compound Name | (1R,4aR,6aR,6bS,8aR,12aS,14R,14aS,14bS)-1,8a,14-trihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,9,10,12,12a,14,14a-dodecahydropicene-3,8-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.319 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 472.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.918829200000002 |
| Inchi | InChI=1S/C29H44O5/c1-24(2)10-11-29(34)17(14-24)16-12-18(30)23-26(5,27(16,6)15-22(29)33)9-8-19-25(3,4)20(31)13-21(32)28(19,23)7/h12,17-19,21,23,30,32,34H,8-11,13-15H2,1-7H3/t17-,18+,19-,21+,23-,26+,27+,28+,29+/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1[C@@H](C=C4[C@]2(CC(=O)[C@@]5([C@H]4CC(CC5)(C)C)O)C)O)([C@@H](CC(=O)C3(C)C)O)C |
| 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