CID 118723860
PubChem CID: 118723860
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3359817 |
|---|---|
| Topological Polar Surface Area | 292.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1740.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Is Pains | True |
| Molecular Formula | C45H44N2O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KQIPEPRZRUKFQX-ITMSULTJSA-N |
| Fcsp3 | 0.3555555555555555 |
| Rotatable Bond Count | 11.0 |
| Compound Name | CID 118723860 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 884.264 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 884.264 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 884.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.068232800000003 |
| Inchi | InChI=1S/C45H44N2O17/c1-20-33(53)34(54)35(55)43(60-20)63-39-36(56)42(61-30(19-48)38(39)62-31(52)15-11-21-10-13-27(49)29(51)18-21)59-17-16-22-12-14-28(50)37-32(22)44(40(57)23-6-2-4-8-25(23)46-44)45(64-37)41(58)24-7-3-5-9-26(24)47-45/h2-15,18,20,30,33-36,38-39,42-43,46-51,53-56H,16-17,19H2,1H3/b15-11+/t20-,30+,33-,34+,35+,36+,38+,39+,42+,43-,44-,45+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=C5C(=C(C=C4)O)O[C@@]6([C@@]57C(=O)C8=CC=CC=C8N7)C(=O)C9=CC=CC=C9N6)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strobilanthes Cusia (Plant) Rel Props:Source_db:cmaup_ingredients