(3R,5R,6S,7R,9R,11S)-9-benzoyl-5-hydroxy-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)-3-propan-2-yltetracyclo[7.3.1.17,11.01,6]tetradecane-10,12,13-trione
PubChem CID: 122178955
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3581576, BDBM50090183 |
|---|---|
| Topological Polar Surface Area | 88.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3R,5R,6S,7R,9R,11S)-9-benzoyl-5-hydroxy-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)-3-propan-2-yltetracyclo[7.3.1.17,11.01,6]tetradecane-10,12,13-trione |
| Prediction Hob | 0.0 |
| Target Id | NPT204 |
| Xlogp | 6.8 |
| Molecular Formula | C33H42O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XSDRHNKEHDLYOV-WBUGVDGJSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -4.895 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.367 |
| Compound Name | (3R,5R,6S,7R,9R,11S)-9-benzoyl-5-hydroxy-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)-3-propan-2-yltetracyclo[7.3.1.17,11.01,6]tetradecane-10,12,13-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.303 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 518.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.151944905263159 |
| Inchi | InChI=1S/C33H42O5/c1-18(2)14-15-31-16-22-23-25(35)29(5,6)21(19(3)4)17-32(23,26(31)36)28(38)33(27(31)37,30(22,7)8)24(34)20-12-10-9-11-13-20/h9-14,19,21-23,25,35H,15-17H2,1-8H3/t21-,22-,23-,25-,31+,32?,33+/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)CC=C(C)C)[C@H](C1(C)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Henryi (Plant) Rel Props:Source_db:cmaup_ingredients