(19-Hydroxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl) acetate
PubChem CID: 5321267
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 900.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (19-hydroxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl) acetate |
| Prediction Hob | 1.0 |
| Xlogp | 8.1 |
| Molecular Formula | C32H52O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BCRIHVCDVNFYHV-UHFFFAOYSA-N |
| Fcsp3 | 0.90625 |
| Logs | -5.3 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.262 |
| Compound Name | (19-Hydroxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl) acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.392 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 484.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.829143000000002 |
| Inchi | InChI=1S/C32H52O3/c1-20(33)35-27-15-18-31(7)22-10-12-25-30(6,19-21(22)9-11-23(31)29(27,4)5)16-13-24-28(2,3)26(34)14-17-32(24,25)8/h9,22-27,34H,10-19H2,1-8H3 |
| Smiles | CC(=O)OC1CCC2(C3CCC4C(CCC5C4(CCC(C5(C)C)O)C)(CC3=CCC2C1(C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Huperzia Serrata (Plant) Rel Props:Source_db:cmaup_ingredients