[(1S,2R,8S,10S,19R,20R,39S)-8,9,9,13,14,26,27,28,31,32,33-undecahydroxy-4,7,17,23,36-pentaoxo-3,18,22,37,38,40-hexaoxaoctacyclo[18.17.1.12,19.18,12.05,10.011,16.024,29.030,35]tetraconta-5,11,13,15,24,26,28,30,32,34-decaen-39-yl] 3,4,5-trihydroxybenzoate
PubChem CID: 162915931
Connections displayed (default: 10).
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| Topological Polar Surface Area | 450.0 |
|---|---|
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2R,8S,10S,19R,20R,39S)-8,9,9,13,14,26,27,28,31,32,33-undecahydroxy-4,7,17,23,36-pentaoxo-3,18,22,37,38,40-hexaoxaoctacyclo[18.17.1.12,19.18,12.05,10.011,16.024,29.030,35]tetraconta-5,11,13,15,24,26,28,30,32,34-decaen-39-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C41H28O27 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LZWBAZIQHWROOC-SDKOXTSWSA-N |
| Fcsp3 | 0.2195121951219512 |
| Logs | -4.991 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.486 |
| Compound Name | [(1S,2R,8S,10S,19R,20R,39S)-8,9,9,13,14,26,27,28,31,32,33-undecahydroxy-4,7,17,23,36-pentaoxo-3,18,22,37,38,40-hexaoxaoctacyclo[18.17.1.12,19.18,12.05,10.011,16.024,29.030,35]tetraconta-5,11,13,15,24,26,28,30,32,34-decaen-39-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 952.082 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 952.082 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 952.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.437894070588239 |
| Inchi | InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)65-32-30-18-7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(4-16(45)26(50)29(21)53)37(57)67-39(63-18)33(32)66-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(36(56)64-30)5-17(46)27(51)31(22)68-41/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/t18-,23-,30-,32+,33-,39+,41-/m1/s1 |
| Smiles | C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)OC(=O)C6=CC(=O)[C@@]7(C([C@H]6C8=C(O7)C(=C(C=C8C(=O)O3)O)O)(O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Helioscopia (Plant) Rel Props:Source_db:cmaup_ingredients