[(1S,3S,9R,11S)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-8,13-dioxo-5-oxatricyclo[7.3.1.01,6]tridec-6-en-7-yl] 3,4-dihydroxybenzoate
PubChem CID: 118707662
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3314595 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,3S,9R,11S)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-8,13-dioxo-5-oxatricyclo[7.3.1.01,6]tridec-6-en-7-yl] 3,4-dihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 9.0 |
| Molecular Formula | C38H50O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RDDLFZCCGRCSQD-PFACJMQPSA-N |
| Fcsp3 | 0.5526315789473685 |
| Logs | -3.944 |
| Rotatable Bond Count | 9.0 |
| Logd | 5.94 |
| Compound Name | [(1S,3S,9R,11S)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-8,13-dioxo-5-oxatricyclo[7.3.1.01,6]tridec-6-en-7-yl] 3,4-dihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 618.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 618.356 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 618.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.83239486666667 |
| Inchi | InChI=1S/C38H50O7/c1-22(2)11-14-26-20-37-21-27(15-12-23(3)4)36(9,10)45-32(37)30(44-33(42)25-13-16-28(39)29(40)19-25)31(41)38(34(37)43,35(26,7)8)18-17-24(5)6/h11-13,16-17,19,26-27,39-40H,14-15,18,20-21H2,1-10H3/t26-,27-,37-,38-/m0/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)OC(=O)C4=CC(=C(C=C4)O)O)(C)C)CC=C(C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Esculenta (Plant) Rel Props:Source_db:cmaup_ingredients