[(1S,3R,6S,8R,11S,12S,14R,15R,16R)-6-hydroxy-15-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
PubChem CID: 16112794
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 895.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,3R,6S,8R,11S,12S,14R,15R,16R)-6-hydroxy-15-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 7.7 |
| Molecular Formula | C32H54O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JHDNABHKRZPKSC-PLGGWPGBSA-N |
| Fcsp3 | 0.96875 |
| Logs | -4.863 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.848 |
| Compound Name | [(1S,3R,6S,8R,11S,12S,14R,15R,16R)-6-hydroxy-15-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7,7,12,16-tetramethyl-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.402 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 502.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.339936000000003 |
| Inchi | InChI=1S/C32H54O4/c1-20(10-9-14-27(3,4)35)26-22(36-21(2)33)18-30(8)24-12-11-23-28(5,6)25(34)13-15-31(23)19-32(24,31)17-16-29(26,30)7/h20,22-26,34-35H,9-19H2,1-8H3/t20-,22-,23+,24+,25+,26+,29-,30+,31-,32+/m1/s1 |
| Smiles | C[C@H](CCCC(C)(C)O)[C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Rockii (Plant) Rel Props:Source_db:cmaup_ingredients