Isostegane
PubChem CID: 10992994
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| Compound Synonyms | ISOSTEGANE, CHEMBL153936, SCHEMBL5014561 |
|---|---|
| Topological Polar Surface Area | 72.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 612.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (9R,13R)-3,4,5-trimethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaen-10-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C22H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YIIRKVZAEAXDAD-DZGCQCFKSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -3.733 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.408 |
| Compound Name | Isostegane |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 398.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 398.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.598155096551725 |
| Inchi | InChI=1S/C22H22O7/c1-24-18-7-12-5-15-13(9-27-22(15)23)4-11-6-16-17(29-10-28-16)8-14(11)19(12)21(26-3)20(18)25-2/h6-8,13,15H,4-5,9-10H2,1-3H3/t13-,15+/m0/s1 |
| Smiles | COC1=C(C(=C2C(=C1)C[C@@H]3[C@@H](CC4=CC5=C(C=C42)OCO5)COC3=O)OC)OC |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hernandia Nymphaeifolia (Plant) Rel Props:Source_db:cmaup_ingredients