(4bR)-1-[(4aS,10aS)-6,7-dihydroxy-1,1,4a-trimethyl-10-oxo-2,3,4,10a-tetrahydrophenanthren-9-ylidene]-9,10-dihydroxy-4b,8,8-trimethyl-6,7-dihydro-5H-phenanthrene-2,3-dione
PubChem CID: 162865162
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| Topological Polar Surface Area | 132.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4bR)-1-[(4aS,10aS)-6,7-dihydroxy-1,1,4a-trimethyl-10-oxo-2,3,4,10a-tetrahydrophenanthren-9-ylidene]-9,10-dihydroxy-4b,8,8-trimethyl-6,7-dihydro-5H-phenanthrene-2,3-dione |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C34H38O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SMQORYMYDFZMJE-AQEWBBHDSA-N |
| Fcsp3 | 0.5 |
| Logs | -7.007 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.67 |
| Compound Name | (4bR)-1-[(4aS,10aS)-6,7-dihydroxy-1,1,4a-trimethyl-10-oxo-2,3,4,10a-tetrahydrophenanthren-9-ylidene]-9,10-dihydroxy-4b,8,8-trimethyl-6,7-dihydro-5H-phenanthrene-2,3-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 558.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 558.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.422152882926833 |
| Inchi | InChI=1S/C34H38O7/c1-31(2)9-7-11-33(5)17-14-20(36)19(35)13-16(17)22(27(40)29(31)33)24-23-18(15-21(37)25(24)38)34(6)12-8-10-32(3,4)30(34)28(41)26(23)39/h13-15,29,35-36,39,41H,7-12H2,1-6H3/t29-,33+,34+/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1C(=O)C(=C3C4=C(C(=C5[C@@](C4=CC(=O)C3=O)(CCCC5(C)C)C)O)O)C6=CC(=C(C=C26)O)O)(C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Orbiculatus (Plant) Rel Props:Source_db:cmaup_ingredients