Steganoate B
PubChem CID: 44559721
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| Compound Synonyms | steganoate B, 152645-87-9, methyl (9R,10R)-3,4,6,10-tetramethoxy-15,17-dioxatetracyclo(10.7.0.02,7.014,18)nonadeca-1(19),2(7),3,5,12,14(18)-hexaene-9-carboxylate, methyl (9R,10R)-3,4,6,10-tetramethoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2(7),3,5,12,14(18)-hexaene-9-carboxylate, CHEMBL470471 |
|---|---|
| Topological Polar Surface Area | 81.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 614.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (9R,10R)-3,4,6,10-tetramethoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2(7),3,5,12,14(18)-hexaene-9-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C23H26O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PSZQHRCYUYZKHC-HZPDHXFCSA-N |
| Fcsp3 | 0.4347826086956521 |
| Logs | -4.829 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.249 |
| Compound Name | Steganoate B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 430.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 430.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.509760212903227 |
| Inchi | InChI=1S/C23H26O8/c1-25-16-6-12-7-18-19(31-11-30-18)9-13(12)21-14(8-15(16)23(24)29-5)17(26-2)10-20(27-3)22(21)28-4/h7,9-10,15-16H,6,8,11H2,1-5H3/t15-,16-/m1/s1 |
| Smiles | CO[C@@H]1CC2=CC3=C(C=C2C4=C(C[C@H]1C(=O)OC)C(=CC(=C4OC)OC)OC)OCO3 |
| 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