(1R,2R,5S,8R,9R,10R,13R,14R,15R,16S,17S,18R)-16-hydroxy-17-(hydroxymethyl)-1,2,14,17-tetramethyl-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5,15-dicarboxylic acid
PubChem CID: 134145446
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| Compound Synonyms | CHEMBL3940676 |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 992.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2R,5S,8R,9R,10R,13R,14R,15R,16S,17S,18R)-16-hydroxy-17-(hydroxymethyl)-1,2,14,17-tetramethyl-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 | 6.4 |
| Molecular Formula | C30H46O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KEOMUCDXLJWLQT-GBHORRCWSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.281 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.042 |
| Compound Name | (1R,2R,5S,8R,9R,10R,13R,14R,15R,16S,17S,18R)-16-hydroxy-17-(hydroxymethyl)-1,2,14,17-tetramethyl-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 | 502.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.329 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 502.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.6931904000000015 |
| Inchi | InChI=1S/C30H46O6/c1-16(2)17-9-12-30(25(35)36)14-13-27(4)18(21(17)30)7-8-20-28(27,5)11-10-19-26(3,15-31)23(32)22(24(33)34)29(19,20)6/h17-23,31-32H,1,7-15H2,2-6H3,(H,33,34)(H,35,36)/t17-,18+,19-,20-,21+,22+,23-,26+,27+,28+,29-,30-/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]([C@]5(C)CO)O)C(=O)O)C)C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients