[(1S,20R,22R,23R,24R)-7,8,9,12,13,14,23,24-octahydroxy-4,17-dioxo-2,3,18,21-tetraoxatetracyclo[18.3.1.05,10.011,16]tetracosa-5,7,9,11,13,15-hexaen-22-yl] 3,4,5-trihydroxybenzoate
PubChem CID: 162867471
Connections displayed (default: 10).
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| Topological Polar Surface Area | 320.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,20R,22R,23R,24R)-7,8,9,12,13,14,23,24-octahydroxy-4,17-dioxo-2,3,18,21-tetraoxatetracyclo[18.3.1.05,10.011,16]tetracosa-5,7,9,11,13,15-hexaen-22-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C27H22O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NXNXSPPXUHVUAL-LNBIJUBGSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -1.99 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.524 |
| Compound Name | [(1S,20R,22R,23R,24R)-7,8,9,12,13,14,23,24-octahydroxy-4,17-dioxo-2,3,18,21-tetraoxatetracyclo[18.3.1.05,10.011,16]tetracosa-5,7,9,11,13,15-hexaen-22-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 650.076 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 650.076 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 650.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.033680017391308 |
| Inchi | InChI=1S/C27H22O19/c28-9-1-6(2-10(29)16(9)32)24(39)44-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)46-45-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22-,23+,27-/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OOC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bussea Sakalava (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lens Culinaris (Plant) Rel Props:Source_db:cmaup_ingredients