Merocyclophane B
PubChem CID: 62706358
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| Compound Synonyms | Merocyclophane B, (2S,8R,13S,19R)-2,13-dibutyl-11,22,23-trihydroxy-8,19-dimethyltricyclo[18.2.2.29,12]hexacosa-1(23),9(26),11,20(24),21-pentaene-10,25-dione, (2S,8R,13S,19R)-2,13-dibutyl-11,22,23-trihydroxy-8,19-dimethyltricyclo(18.2.2.29,12)hexacosa-1(23),9(26),11,20(24),21-pentaene-10,25-dione, CHEBI:198473, DTXSID101046907, (2S,8R,10S,16R,Z)-2,10-dibutyl-12,16,93-trihydroxy-8,16-dimethyl-1(1,4)-benzena-9(1,4)-cyclohexanacyclohexadecaphane-91(96),93-diene-92,95-dione |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 892.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,8R,13S,19R)-2,13-dibutyl-11,22,23-trihydroxy-8,19-dimethyltricyclo[18.2.2.29,12]hexacosa-1(23),9(26),11,20(24),21-pentaene-10,25-dione |
| Prediction Hob | 0.0 |
| Xlogp | 11.7 |
| Molecular Formula | C36H54O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CRPYYHQISGFROO-XDZXDJIYSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.756 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.455 |
| Compound Name | Merocyclophane B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 566.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 566.397 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 566.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.43129528292683 |
| Inchi | InChI=1S/C36H54O5/c1-5-7-17-26-19-13-10-12-16-25(4)29-23-32(39)34(36(41)35(29)40)27(18-8-6-2)20-14-9-11-15-24(3)28-21-30(37)33(26)31(38)22-28/h21-27,37-38,41H,5-20H2,1-4H3/t24-,25-,26+,27+/m1/s1 |
| Smiles | CCCC[C@H]1CCCCC[C@H](C2=CC(=O)C(=C(C2=O)O)[C@H](CCCCC[C@H](C3=CC(=C1C(=C3)O)O)C)CCCC)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Nipponensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eriobotrya Deflexa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Grevillea Robusta (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Neurolaena Lobata (Plant) Rel Props:Source_db:cmaup_ingredients