[(2R,4S,5S,6S,9S,12R)-2-hydroxy-4-methoxy-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: 162973447
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| Topological Polar Surface Area | 86.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 705.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,4S,5S,6S,9S,12R)-2-hydroxy-4-methoxy-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 | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C23H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SVOIENAOCYMFDG-OWPIHQFDSA-N |
| Fcsp3 | 0.7391304347826086 |
| Logs | -4.161 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.069 |
| Compound Name | [(2R,4S,5S,6S,9S,12R)-2-hydroxy-4-methoxy-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 | 1.0 |
| Exact Mass | 404.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.366104806896552 |
| Inchi | InChI=1S/C23H32O6/c1-12(2)16-18(27-6)19(25)23(26)20-17-14(11-28-20)15(29-13(3)24)7-8-21(17,4)9-10-22(16,23)5/h11-12,15-16,18,26H,7-10H2,1-6H3/t15-,16-,18+,21-,22+,23+/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 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ulmus Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients