(4aS,6aR,6aR,6bS,8R,8aS,9R,12aS,14aS,14bS)-8-hydroxy-2,2,4a,6a,6a,8a,9,14a-octamethyl-4,6,6b,7,8,9,11,12,12a,13,14,14b-dodecahydro-1H-picene-3,5,10-trione
PubChem CID: 15109247
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| Compound Synonyms | CHEMBL490988 |
|---|---|
| Topological Polar Surface Area | 71.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 967.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (4aS,6aR,6aR,6bS,8R,8aS,9R,12aS,14aS,14bS)-8-hydroxy-2,2,4a,6a,6a,8a,9,14a-octamethyl-4,6,6b,7,8,9,11,12,12a,13,14,14b-dodecahydro-1H-picene-3,5,10-trione |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C30H46O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AQSQZYRCGPMIGT-ABAOYDBWSA-N |
| Fcsp3 | 0.9 |
| Logs | -3.992 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.341 |
| Compound Name | (4aS,6aR,6aR,6bS,8R,8aS,9R,12aS,14aS,14bS)-8-hydroxy-2,2,4a,6a,6a,8a,9,14a-octamethyl-4,6,6b,7,8,9,11,12,12a,13,14,14b-dodecahydro-1H-picene-3,5,10-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 470.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.876802800000002 |
| Inchi | InChI=1S/C30H46O4/c1-17-18(31)9-10-19-26(4)11-12-28(6)21-14-25(2,3)23(33)15-27(21,5)24(34)16-29(28,7)20(26)13-22(32)30(17,19)8/h17,19-22,32H,9-16H2,1-8H3/t17-,19-,20-,21+,22+,26-,27-,28-,29+,30+/m0/s1 |
| Smiles | C[C@H]1C(=O)CC[C@@H]2[C@@]1([C@@H](C[C@H]3[C@]2(CC[C@@]4([C@@]3(CC(=O)[C@@]5([C@H]4CC(C(=O)C5)(C)C)C)C)C)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all