(3S,5R,6S,7R,9R,11S)-9-benzoyl-5-hydroxy-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)tetracyclo[7.3.1.17,11.01,6]tetradecane-10,12,13-trione
PubChem CID: 122178957
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| Compound Synonyms | CHEMBL3581578 |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S,5R,6S,7R,9R,11S)-9-benzoyl-5-hydroxy-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)tetracyclo[7.3.1.17,11.01,6]tetradecane-10,12,13-trione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Is Pains | False |
| Molecular Formula | C33H42O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BCOHDAGPVODANT-QNQRNDQUSA-N |
| Fcsp3 | 0.6363636363636364 |
| Rotatable Bond Count | 5.0 |
| Compound Name | (3S,5R,6S,7R,9R,11S)-9-benzoyl-5-hydroxy-3-(2-hydroxypropan-2-yl)-4,4,8,8-tetramethyl-11-(3-methylbut-2-enyl)tetracyclo[7.3.1.17,11.01,6]tetradecane-10,12,13-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.298 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 534.298 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 534.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.366142753846155 |
| Inchi | InChI=1S/C33H42O6/c1-18(2)14-15-31-16-20-22-24(35)28(3,4)21(30(7,8)39)17-32(22,25(31)36)27(38)33(26(31)37,29(20,5)6)23(34)19-12-10-9-11-13-19/h9-14,20-22,24,35,39H,15-17H2,1-8H3/t20-,21+,22-,24-,31+,32?,33+/m1/s1 |
| Smiles | CC(=CC[C@]12C[C@@H]3[C@@H]4[C@H](C([C@H](CC4(C1=O)C(=O)[C@](C2=O)(C3(C)C)C(=O)C5=CC=CC=C5)C(C)(C)O)(C)C)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Henryi (Plant) Rel Props:Source_db:cmaup_ingredients