(1R,2R,5S,8R,9R,10R,13R,14R,15S,16S,18R)-16-(4-hydroxybenzoyl)oxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5,15-dicarboxylic acid
PubChem CID: 134141978
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| Compound Synonyms | CHEMBL3927584 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2R,5S,8R,9R,10R,13R,14R,15S,16S,18R)-16-(4-hydroxybenzoyl)oxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5,15-dicarboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 8.9 |
| Molecular Formula | C37H50O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MAACOUPDBRTVKZ-SQESCVRVSA-N |
| Fcsp3 | 0.7027027027027027 |
| Logs | -3.281 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.256 |
| Compound Name | (1R,2R,5S,8R,9R,10R,13R,14R,15S,16S,18R)-16-(4-hydroxybenzoyl)oxy-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5,15-dicarboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 606.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 606.356 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 606.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.914069090909095 |
| Inchi | InChI=1S/C37H50O7/c1-20(2)23-14-17-37(32(42)43)19-18-34(5)24(27(23)37)12-13-26-35(34,6)16-15-25-33(3,4)29(28(30(39)40)36(25,26)7)44-31(41)21-8-10-22(38)11-9-21/h8-11,23-29,38H,1,12-19H2,2-7H3,(H,39,40)(H,42,43)/t23-,24+,25-,26-,27+,28-,29-,34+,35+,36-,37-/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@@H]([C@@H](C5(C)C)OC(=O)C6=CC=C(C=C6)O)C(=O)O)C)C)C(=O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients