[(1S,19R,20R,21S,22R)-6,7,8,11,12,13,20,22-octahydroxy-3,16-dioxo-2,17,23-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl] 3,4,5-trihydroxybenzoate
PubChem CID: 102059180
Connections displayed (default: 10).
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| Topological Polar Surface Area | 311.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,19R,20R,21S,22R)-6,7,8,11,12,13,20,22-octahydroxy-3,16-dioxo-2,17,23-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C27H22O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ISRNLRCYYLHRQD-XIGLUPEJSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -2.809 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.262 |
| Compound Name | [(1S,19R,20R,21S,22R)-6,7,8,11,12,13,20,22-octahydroxy-3,16-dioxo-2,17,23-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 634.081 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 634.081 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 634.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9157210000000044 |
| Inchi | InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)44-23-19(35)13-5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(4-12(31)18(34)21(15)37)26(41)45-27(43-13)22(23)38/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(=C3C4=C(C(=C(C=C4C(=O)O1)O)O)O)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Helioscopia (Plant) Rel Props:Source_db:cmaup_ingredients