(1S,9S,10S,11R)-7-benzoyl-10-(4-hydroxy-4-methylpentyl)-4,4,10-trimethyl-11-(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione
PubChem CID: 155567963
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| Compound Synonyms | CHEMBL4589354 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,9S,10S,11R)-7-benzoyl-10-(4-hydroxy-4-methylpentyl)-4,4,10-trimethyl-11-(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C33H44O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SOZZAPDJJGZXHX-MZVKZUHYSA-N |
| Fcsp3 | 0.6060606060606061 |
| Logs | -5.456 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.528 |
| Compound Name | (1S,9S,10S,11R)-7-benzoyl-10-(4-hydroxy-4-methylpentyl)-4,4,10-trimethyl-11-(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.319 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 520.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.827844105263161 |
| Inchi | InChI=1S/C33H44O5/c1-21(2)14-15-23-20-33-19-18-31(5,6)38-29(33)24(26(34)22-12-9-8-10-13-22)27(35)25(28(33)36)32(23,7)17-11-16-30(3,4)37/h8-10,12-14,23,25,37H,11,15-20H2,1-7H3/t23-,25-,32+,33-/m1/s1 |
| Smiles | CC(=CC[C@@H]1C[C@@]23CCC(OC2=C(C(=O)[C@H](C3=O)[C@@]1(C)CCCC(C)(C)O)C(=O)C4=CC=CC=C4)(C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Cowa (Plant) Rel Props:Source_db:cmaup_ingredients