[(1R,4R,6S,9R,13S,14R)-2-methoxy-5,5,9-trimethyl-17-methylidene-10,16-dioxo-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecan-6-yl] acetate
PubChem CID: 101970467
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| Topological Polar Surface Area | 82.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 784.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,4R,6S,9R,13S,14R)-2-methoxy-5,5,9-trimethyl-17-methylidene-10,16-dioxo-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecan-6-yl] acetate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Is Pains | False |
| Molecular Formula | C23H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YNYRYHKHEQKTSS-AHEMMZKGSA-N |
| Fcsp3 | 0.782608695652174 |
| Logs | -4.223 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.304 |
| Compound Name | [(1R,4R,6S,9R,13S,14R)-2-methoxy-5,5,9-trimethyl-17-methylidene-10,16-dioxo-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecan-6-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 404.22 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 404.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.674518600000001 |
| Inchi | InChI=1S/C23H32O6/c1-12-14-7-8-16(25)22(5)10-9-17(28-13(2)24)21(3,4)15(22)11-18(27-6)23(19(12)26)20(14)29-23/h14-15,17-18,20H,1,7-11H2,2-6H3/t14-,15+,17-,18?,20+,22+,23-/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)CC([C@]34[C@H](O3)[C@@H](CCC2=O)C(=C)C4=O)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Shikokiana (Plant) Rel Props:Source_db:cmaup_ingredients