Steganolide A
PubChem CID: 10072143
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| Compound Synonyms | steganolide A, (9R,13R)-4,5,6,16,17,18-hexamethoxy-11-oxatetracyclo(13.4.0.02,7.09,13)nonadeca-1(19),2,4,6,15,17-hexaen-10-one, (9R,13R)-4,5,6,16,17,18-hexamethoxy-11-oxatetracyclo[13.4.0.02,7.09,13]nonadeca-1(19),2,4,6,15,17-hexaen-10-one, CHEMBL470472, ACon1_001395, BRD-K10544251-001-01-4, 105544-82-9 |
|---|---|
| Topological Polar Surface Area | 81.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 643.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (9R,13R)-4,5,6,16,17,18-hexamethoxy-11-oxatetracyclo[13.4.0.02,7.09,13]nonadeca-1(19),2,4,6,15,17-hexaen-10-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C24H28O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZSPMNJCSHBZQPT-QWHCGFSZSA-N |
| Fcsp3 | 0.4583333333333333 |
| Logs | -4.177 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.904 |
| Compound Name | Steganolide A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 444.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 444.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7200760000000015 |
| Inchi | InChI=1S/C24H28O8/c1-26-18-9-14-15-10-19(27-2)23(31-6)21(29-4)17(15)8-13-12(11-32-24(13)25)7-16(14)20(28-3)22(18)30-5/h9-10,12-13H,7-8,11H2,1-6H3/t12-,13+/m0/s1 |
| Smiles | COC1=C(C(=C2C[C@H]3COC(=O)[C@@H]3CC4=C(C(=C(C=C4C2=C1)OC)OC)OC)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Steganotaenia Araliacea (Plant) Rel Props:Source_db:cmaup_ingredients