(1R,3R,5R,7R,9R,11S)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)-3-propan-2-yltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione
PubChem CID: 122178968
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| Compound Synonyms | CHEMBL3581599 |
|---|---|
| Topological Polar Surface Area | 68.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,3R,5R,7R,9R,11S)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)-3-propan-2-yltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 8.0 |
| Is Pains | False |
| Molecular Formula | C33H42O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HJCFBSALVVXTOF-HNLUCUKESA-N |
| Fcsp3 | 0.6363636363636364 |
| Rotatable Bond Count | 5.0 |
| Compound Name | (1R,3R,5R,7R,9R,11S)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)-3-propan-2-yltetracyclo[7.3.1.17,11.01,5]tetradecane-10,12,13-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.308 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 502.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 502.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.786709000000001 |
| Inchi | InChI=1S/C33H42O4/c1-19(2)14-15-31-17-22-16-24-29(5,6)23(20(3)4)18-32(24,26(31)35)28(37)33(27(31)36,30(22,7)8)25(34)21-12-10-9-11-13-21/h9-14,20,22-24H,15-18H2,1-8H3/t22-,23-,24-,31+,32-,33+/m1/s1 |
| Smiles | CC(C)[C@H]1C[C@@]23[C@@H](C1(C)C)C[C@@H]4C[C@@](C2=O)(C(=O)[C@@](C3=O)(C4(C)C)C(=O)C5=CC=CC=C5)CC=C(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Henryi (Plant) Rel Props:Source_db:cmaup_ingredients