(1R,2R,5S,8R,9R,10R,13R,14R,15R,16S,18R)-16-(4-hydroxy-3-methoxybenzoyl)oxy-15-methoxycarbonyl-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5-carboxylic acid
PubChem CID: 132525296
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| Compound Synonyms | CHEMBL3903751 |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2R,5S,8R,9R,10R,13R,14R,15R,16S,18R)-16-(4-hydroxy-3-methoxybenzoyl)oxy-15-methoxycarbonyl-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 9.2 |
| Molecular Formula | C39H54O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DZMQWNKUIRPRBY-PMILXXDKSA-N |
| Fcsp3 | 0.717948717948718 |
| Logs | -4.264 |
| Rotatable Bond Count | 8.0 |
| Logd | 5.577 |
| Compound Name | (1R,2R,5S,8R,9R,10R,13R,14R,15R,16S,18R)-16-(4-hydroxy-3-methoxybenzoyl)oxy-15-methoxycarbonyl-1,2,14,17,17-pentamethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 650.382 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 650.382 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 650.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.237756685106383 |
| Inchi | InChI=1S/C39H54O8/c1-21(2)23-14-17-39(34(43)44)19-18-36(5)24(29(23)39)11-13-28-37(36,6)16-15-27-35(3,4)31(30(33(42)46-9)38(27,28)7)47-32(41)22-10-12-25(40)26(20-22)45-8/h10,12,20,23-24,27-31,40H,1,11,13-19H2,2-9H3,(H,43,44)/t23-,24+,27-,28-,29+,30+,31-,36+,37+,38-,39-/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)OC)C(=O)OC)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