[(2R,4S,5S,6S,9S,12R)-4-acetyloxy-2-hydroxy-6,9-dimethyl-3-oxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),13-dien-12-yl] acetate
PubChem CID: 162853423
Connections displayed (default: 10).
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| Topological Polar Surface Area | 103.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 793.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,4S,5S,6S,9S,12R)-4-acetyloxy-2-hydroxy-6,9-dimethyl-3-oxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),13-dien-12-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C24H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZIKZQHFSXRIGND-PGLIVBTDSA-N |
| Fcsp3 | 0.7083333333333334 |
| Logs | -4.106 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.884 |
| Compound Name | [(2R,4S,5S,6S,9S,12R)-4-acetyloxy-2-hydroxy-6,9-dimethyl-3-oxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1(16),13-dien-12-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 432.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.490735438709679 |
| Inchi | InChI=1S/C24H32O7/c1-12(2)17-19(31-14(4)26)20(27)24(28)21-18-15(11-29-21)16(30-13(3)25)7-8-22(18,5)9-10-23(17,24)6/h11-12,16-17,19,28H,7-10H2,1-6H3/t16-,17-,19+,22-,23+,24+/m1/s1 |
| Smiles | CC(C)[C@@H]1[C@@H](C(=O)[C@]2([C@]1(CC[C@]3(CC[C@H](C4=COC2=C43)OC(=O)C)C)C)O)OC(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ulmus Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients