(1R,4R,7S,9R,11R)-1-benzoyl-4-hydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-6,6,13,13-tetramethyl-11-(3-methylbut-2-enyl)-5-oxatetracyclo[7.3.1.03,7.04,11]tridecane-2,12-dione
PubChem CID: 122178965
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| Compound Synonyms | CHEMBL3581596 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| 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 | 5.0 |
| Iupac Name | (1R,4R,7S,9R,11R)-1-benzoyl-4-hydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-6,6,13,13-tetramethyl-11-(3-methylbut-2-enyl)-5-oxatetracyclo[7.3.1.03,7.04,11]tridecane-2,12-dione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Is Pains | False |
| Molecular Formula | C33H42O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MTLNMJHSFWGPPG-VQLZADIRSA-N |
| Fcsp3 | 0.6060606060606061 |
| Rotatable Bond Count | 6.0 |
| Compound Name | (1R,4R,7S,9R,11R)-1-benzoyl-4-hydroxy-3-[(E)-3-hydroxy-3-methylbut-1-enyl]-6,6,13,13-tetramethyl-11-(3-methylbut-2-enyl)-5-oxatetracyclo[7.3.1.03,7.04,11]tridecane-2,12-dione |
| 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 | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.783542753846155 |
| Inchi | InChI=1S/C33H42O6/c1-20(2)14-15-30-19-22-18-23-29(7,8)39-33(30,38)31(23,17-16-27(3,4)37)26(36)32(25(30)35,28(22,5)6)24(34)21-12-10-9-11-13-21/h9-14,16-17,22-23,37-38H,15,18-19H2,1-8H3/b17-16+/t22-,23-,30-,31?,32+,33-/m1/s1 |
| Smiles | CC(=CC[C@]12C[C@H]3C[C@@H]4C(O[C@]1(C4(C(=O)[C@](C2=O)(C3(C)C)C(=O)C5=CC=CC=C5)/C=C/C(C)(C)O)O)(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