[(1R,2S,6R,10S,11R,13S,14R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-octanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate
PubChem CID: 46886774
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| Compound Synonyms | CHEMBL1096216 |
|---|---|
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2S,6R,10S,11R,13S,14R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-octanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C34H44O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KBXOCBVKFIYVKH-BTHANARXSA-N |
| Fcsp3 | 0.6176470588235294 |
| Logs | -4.707 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.496 |
| Compound Name | [(1R,2S,6R,10S,11R,13S,14R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-13-octanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 580.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 580.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.601765885714289 |
| Inchi | InChI=1S/C34H44O8/c1-5-6-7-8-12-15-27(36)42-34-26(41-30(38)23-13-10-9-11-14-23)19-32(39)24(28(34)31(34,3)4)17-22(20-35)18-33(40)25(32)16-21(2)29(33)37/h9-11,13-14,16-17,24-26,28,35,39-40H,5-8,12,15,18-20H2,1-4H3/t24-,25-,26+,28+,32+,33+,34-/m0/s1 |
| Smiles | CCCCCCCC(=O)O[C@@]12[C@@H](C[C@]3([C@H]([C@@H]1C2(C)C)C=C(C[C@]4([C@H]3C=C(C4=O)C)O)CO)O)OC(=O)C5=CC=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Aurantiaca (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Stellera Chamaejasme (Plant) Rel Props:Source_db:cmaup_ingredients