Ohioensin D
PubChem CID: 9978441
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | ohioensin D, (1R,15S,23S)-5,6,11-trihydroxy-9-methoxy-22-oxahexacyclo(10.10.2.02,7.08,24.015,23.016,21)tetracosa-2(7),3,5,8,10,12(24),16,18,20-nonaen-13-one, (1R,15S,23S)-5,6,11-trihydroxy-9-methoxy-22-oxahexacyclo[10.10.2.02,7.08,24.015,23.016,21]tetracosa-2(7),3,5,8,10,12(24),16,18,20-nonaen-13-one, CHEMBL517481 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 697.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,15S,23S)-5,6,11-trihydroxy-9-methoxy-22-oxahexacyclo[10.10.2.02,7.08,24.015,23.016,21]tetracosa-2(7),3,5,8,10,12(24),16,18,20-nonaen-13-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C24H18O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ADDWUEDYAWOVOO-WJGMRIAGSA-N |
| Fcsp3 | 0.2083333333333333 |
| Logs | -5.074 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.926 |
| Compound Name | Ohioensin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 402.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 402.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.006092400000001 |
| Inchi | InChI=1S/C24H18O6/c1-29-17-9-15(27)20-14(26)8-12-10-4-2-3-5-16(10)30-24-11-6-7-13(25)23(28)18(11)21(17)22(20)19(12)24/h2-7,9,12,19,24-25,27-28H,8H2,1H3/t12-,19+,24+/m1/s1 |
| Smiles | COC1=C2C3=C(C(=O)C[C@H]4[C@@H]3[C@H](C5=C2C(=C(C=C5)O)O)OC6=CC=CC=C46)C(=C1)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polytrichum Ohioense (Plant) Rel Props:Source_db:cmaup_ingredients