(1S,9S,10S,11R)-7-benzoyl-11-(3-hydroxy-3-methylbutyl)-10-(4-hydroxy-4-methylpentyl)-4,4,10-trimethyl-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione
PubChem CID: 155555107
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| Compound Synonyms | CHEMBL4551015 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,9S,10S,11R)-7-benzoyl-11-(3-hydroxy-3-methylbutyl)-10-(4-hydroxy-4-methylpentyl)-4,4,10-trimethyl-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C33H46O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FIIKBGSSQPBQGO-XMHFCOLBSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.977 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.524 |
| Compound Name | (1S,9S,10S,11R)-7-benzoyl-11-(3-hydroxy-3-methylbutyl)-10-(4-hydroxy-4-methylpentyl)-4,4,10-trimethyl-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 538.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.329 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 538.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.038941153846156 |
| Inchi | InChI=1S/C33H46O6/c1-29(2,37)15-11-16-32(7)22(14-17-30(3,4)38)20-33-19-18-31(5,6)39-28(33)23(26(35)24(32)27(33)36)25(34)21-12-9-8-10-13-21/h8-10,12-13,22,24,37-38H,11,14-20H2,1-7H3/t22-,24-,32+,33-/m1/s1 |
| Smiles | C[C@@]1([C@@H](C[C@@]23CCC(OC2=C(C(=O)[C@@H]1C3=O)C(=O)C4=CC=CC=C4)(C)C)CCC(C)(C)O)CCCC(C)(C)O |
| 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