(3R,5R,6S,7R,9R,11S)-9-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-4,4,8,8-tetramethyl-3-propan-2-yltetracyclo[7.3.1.17,11.01,6]tetradecane-10,12,13-trione
PubChem CID: 122178956
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| Compound Synonyms | CHEMBL3581577 |
|---|---|
| Topological Polar Surface Area | 88.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3R,5R,6S,7R,9R,11S)-9-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-4,4,8,8-tetramethyl-3-propan-2-yltetracyclo[7.3.1.17,11.01,6]tetradecane-10,12,13-trione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 8.7 |
| Is Pains | False |
| Molecular Formula | C38H50O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DEQAWTTZWHYRGD-PMTQRNBPSA-N |
| Fcsp3 | 0.631578947368421 |
| Rotatable Bond Count | 8.0 |
| Compound Name | (3R,5R,6S,7R,9R,11S)-9-benzoyl-11-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-4,4,8,8-tetramethyl-3-propan-2-yltetracyclo[7.3.1.17,11.01,6]tetradecane-10,12,13-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 586.366 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 586.366 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 586.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.53449641395349 |
| Inchi | InChI=1S/C38H50O5/c1-22(2)14-13-15-24(5)18-19-36-20-27-28-30(40)34(6,7)26(23(3)4)21-37(28,31(36)41)33(43)38(32(36)42,35(27,8)9)29(39)25-16-11-10-12-17-25/h10-12,14,16-18,23,26-28,30,40H,13,15,19-21H2,1-9H3/b24-18+/t26-,27-,28-,30-,36+,37?,38+/m1/s1 |
| Smiles | CC(C)[C@H]1CC23[C@H]([C@H]4C[C@@](C2=O)(C(=O)[C@@](C3=O)(C4(C)C)C(=O)C5=CC=CC=C5)C/C=C(\C)/CCC=C(C)C)[C@H](C1(C)C)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Henryi (Plant) Rel Props:Source_db:cmaup_ingredients