(1S,2R,5R,6S,9R,10R,13R,14R,15R)-6-(hydroxymethyl)-2,6,9-trimethyl-15-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosa-7,17-diene-1-carboxylic acid
PubChem CID: 134138871
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3931757 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 885.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2R,5R,6S,9R,10R,13R,14R,15R)-6-(hydroxymethyl)-2,6,9-trimethyl-15-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosa-7,17-diene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 6.3 |
| Molecular Formula | C28H40O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WYNFYRLSVJBZKS-PDLLVWRBSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.157 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.966 |
| Compound Name | (1S,2R,5R,6S,9R,10R,13R,14R,15R)-6-(hydroxymethyl)-2,6,9-trimethyl-15-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosa-7,17-diene-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.298 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 424.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.224775000000001 |
| Inchi | InChI=1S/C28H40O3/c1-17(2)19-7-6-18-10-13-28(24(30)31)20(23(18)19)8-9-22-26(4)15-14-25(3,16-29)21(26)11-12-27(22,28)5/h6,14-15,19-23,29H,1,7-13,16H2,2-5H3,(H,30,31)/t19-,20+,21-,22+,23+,25+,26-,27+,28+/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC=C2[C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C(=O)O)(CC[C@@H]5[C@@]4(C=C[C@]5(C)CO)C)C |
| 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