(1R,3S,5R,7R,8S)-5-benzoyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1-(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)adamantane-2,4,9-trione
PubChem CID: 122178964
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| Compound Synonyms | CHEMBL3581595 |
|---|---|
| Topological Polar Surface Area | 68.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,3S,5R,7R,8S)-5-benzoyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1-(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)adamantane-2,4,9-trione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 9.9 |
| Is Pains | False |
| Molecular Formula | C38H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VMEJLYNTYLRLLY-MASYIOIESA-N |
| Fcsp3 | 0.5263157894736842 |
| Rotatable Bond Count | 10.0 |
| Compound Name | (1R,3S,5R,7R,8S)-5-benzoyl-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,6-dimethyl-1-(3-methylbut-2-enyl)-8-(2-methylprop-1-enyl)adamantane-2,4,9-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.355 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 568.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 568.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.030361885714285 |
| Inchi | InChI=1S/C38H48O4/c1-24(2)14-13-15-27(7)19-20-36-23-30-29(22-26(5)6)37(32(36)40,21-18-25(3)4)34(42)38(33(36)41,35(30,8)9)31(39)28-16-11-10-12-17-28/h10-12,14,16-19,22,29-30H,13,15,20-21,23H2,1-9H3/b27-19+/t29-,30+,36-,37+,38-/m0/s1 |
| Smiles | CC(=CCC/C(=C/C[C@]12C[C@@H]3[C@@H]([C@](C1=O)(C(=O)[C@](C2=O)(C3(C)C)C(=O)C4=CC=CC=C4)CC=C(C)C)C=C(C)C)/C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Henryi (Plant) Rel Props:Source_db:cmaup_ingredients