(1S,3S,9R,11R)-7-(3,4-dihydroxybenzoyl)-3-(3-hydroxy-3-methylbutyl)-4,4,10,10-tetramethyl-9,11-bis(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione
PubChem CID: 25242832
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| Compound Synonyms | CHEMBL5219533 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,3S,9R,11R)-7-(3,4-dihydroxybenzoyl)-3-(3-hydroxy-3-methylbutyl)-4,4,10,10-tetramethyl-9,11-bis(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione |
| Prediction Hob | 0.0 |
| Xlogp | 7.6 |
| Molecular Formula | C38H52O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LYZRYIYFZLDGTN-PDNWVDACSA-N |
| Fcsp3 | 0.6052631578947368 |
| Logs | -4.202 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.762 |
| Compound Name | (1S,3S,9R,11R)-7-(3,4-dihydroxybenzoyl)-3-(3-hydroxy-3-methylbutyl)-4,4,10,10-tetramethyl-9,11-bis(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 620.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 620.371 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 620.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.975494066666667 |
| Inchi | InChI=1S/C38H52O7/c1-22(2)11-13-25-20-37-21-26(16-17-34(5,6)44)36(9,10)45-32(37)29(30(41)24-12-14-27(39)28(40)19-24)31(42)38(33(37)43,35(25,7)8)18-15-23(3)4/h11-12,14-15,19,25-26,39-40,44H,13,16-18,20-21H2,1-10H3/t25-,26+,37+,38+/m1/s1 |
| Smiles | CC(=CC[C@@H]1C[C@]23C[C@@H](C(OC2=C(C(=O)[C@@](C3=O)(C1(C)C)CC=C(C)C)C(=O)C4=CC(=C(C=C4)O)O)(C)C)CCC(C)(C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carapichea Ipecacuanha (Plant) Rel Props:Source_db:cmaup_ingredients