CID 5319557
PubChem CID: 5319557
Connections displayed (default: 10).
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| Topological Polar Surface Area | 68.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 978.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R,3S,9S,12R,14S,17R,19R,22S)-22-(2-methoxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C31H50O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZBGCVOZXXHKPFL-CVHRWIHWSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.572 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.865 |
| Compound Name | CID 5319557 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.366 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 502.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.460063200000002 |
| Inchi | InChI=1S/C31H50O5/c1-17-15-18-23(26(4,5)34-8)36-31(35-18)22(17)27(6)13-14-30-16-29(30)12-11-21(32)25(2,3)19(29)9-10-20(30)28(27,7)24(31)33/h17-24,32-33H,9-16H2,1-8H3/t17-,18?,19?,20?,21+,22?,23+,24-,27-,28-,29-,30+,31?/m1/s1 |
| Smiles | C[C@@H]1CC2[C@H](OC3(C1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C(C7CCC6[C@@]4([C@H]3O)C)(C)C)O)C)O2)C(C)(C)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients