CID 53324467
PubChem CID: 53324467
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL1641884 |
|---|---|
| Topological Polar Surface Area | 239.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C48H64O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XAUPVVJNAXCPIJ-XVWPPZNOSA-N |
| Fcsp3 | 0.875 |
| Logs | -4.65 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.472 |
| Compound Name | CID 53324467 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 896.419 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 896.419 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 897.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.384148800000001 |
| Inchi | InChI=1S/C48H64O16/c1-23(49)59-19-39(5)31-17-45(57)47-29(41(31,21-61-45)13-11-33(39)63-25(3)51)9-7-27(35(47)53)43(37(47)55)15-16-44(43)28-8-10-30-42-14-12-34(64-26(4)52)40(6,20-60-24(2)50)32(42)18-46(58,62-22-42)48(30,36(28)54)38(44)56/h27-36,53-54,57-58H,7-22H2,1-6H3/t27-,28-,29+,30+,31-,32-,33?,34?,35-,36-,39+,40+,41-,42-,43?,44?,45+,46+,47-,48-/m1/s1 |
| Smiles | CC(=O)OC[C@]1([C@H]2C[C@]3([C@]45[C@H]([C@@]2(CCC1OC(=O)C)CO3)CC[C@H]([C@H]4O)C6(C5=O)CCC67[C@@H]8CC[C@H]9[C@]12CCC([C@@]([C@H]1C[C@@]([C@]9([C@@H]8O)C7=O)(OC2)O)(C)COC(=O)C)OC(=O)C)O)C |
| Nring | 13.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Eriocalyx (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rabdosia Eriocalyx (Plant) Rel Props:Source_db:cmaup_ingredients