[(1R,3R,5S,7S,8S,9R,10R)-9-acetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-16-oxatetracyclo[8.4.2.01,11.03,8]hexadec-12-en-7-yl] acetate
PubChem CID: 132967479
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| Compound Synonyms | CHEMBL4204696 |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 828.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,3R,5S,7S,8S,9R,10R)-9-acetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-16-oxatetracyclo[8.4.2.01,11.03,8]hexadec-12-en-7-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C24H34O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PPHKBDMPCCRYHW-NWVLUDDVSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.085 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.723 |
| Compound Name | [(1R,3R,5S,7S,8S,9R,10R)-9-acetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-methylidene-16-oxatetracyclo[8.4.2.01,11.03,8]hexadec-12-en-7-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 418.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 418.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4371860000000014 |
| Inchi | InChI=1S/C24H34O6/c1-12-8-9-24-11-16-13(2)17(27)10-18(28-14(3)25)23(16,7)21(29-15(4)26)20(19(12)24)30-22(24,5)6/h8,16-21,27H,2,9-11H2,1,3-7H3/t16-,17+,18+,19?,20-,21+,23+,24-/m1/s1 |
| Smiles | CC1=CC[C@]23C1[C@H]([C@@H]([C@@]4([C@H](C[C@@H](C(=C)[C@H]4C2)O)OC(=O)C)C)OC(=O)C)OC3(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients