CID 70698297
PubChem CID: 70698297
Connections displayed (default: 10).
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| Compound Synonyms | CHEBI:70377, Q27138717 |
|---|---|
| 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 | 20.0 |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C48H64O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GSFOSFPQNGIYSN-AGYVGLKQSA-N |
| Fcsp3 | 0.875 |
| Logs | -4.241 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.442 |
| Compound Name | CID 70698297 |
| 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 | -5.617248800000002 |
| Inchi | InChI=1S/C48H64O16/c1-23(49)59-19-39(5)31(63-25(3)51)11-13-41-21-61-47(57,35(53)33(39)41)45-17-27(7-9-29(41)45)43(37(45)55)15-16-44(43)28-8-10-30-42-14-12-32(64-26(4)52)40(6,20-60-24(2)50)34(42)36(54)48(58,62-22-42)46(30,18-28)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](CC[C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2CC[C@H](C4)[C@]6(C5=O)CC[C@@]67[C@@H]8CC[C@H]9[C@]12CC[C@@H]([C@@]([C@H]1[C@@H]([C@]([C@]9(C8)C7=O)(OC2)O)O)(C)COC(=O)C)OC(=O)C)(OC3)O)O)OC(=O)C)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