CID 101215408
PubChem CID: 101215408
Connections displayed (default: 10).
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| Topological Polar Surface Area | 372.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 76.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Prediction Hob | 0.0 |
| Xlogp | -3.0 |
| Molecular Formula | C52H82O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZYGUGEBCHGDGEX-BDXCMKTBSA-N |
| Fcsp3 | 0.9423076923076924 |
| Logs | -4.02 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.441 |
| Compound Name | CID 101215408 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1090.52 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1090.52 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1091.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8826648000000055 |
| Inchi | InChI=1S/C52H82O24/c1-23-14-51(75-41(23)65)15-24(2)52(76-51)13-12-47(4)26-6-7-30-46(3,25(26)8-11-48(47,52)5)10-9-31(49(30,19-54)20-55)72-42-37(63)35(61)34(60)29(71-42)18-68-43-38(32(58)27(57)17-67-43)73-44-39(36(62)33(59)28(16-53)70-44)74-45-40(64)50(66,21-56)22-69-45/h23-24,27-40,42-45,53-64,66H,6-22H2,1-5H3/t23-,24-,27+,28-,29-,30-,31+,32+,33-,34-,35+,36+,37-,38-,39-,40+,42+,43+,44+,45+,46-,47+,48+,50-,51+,52+/m1/s1 |
| Smiles | C[C@@H]1C[C@]2(C[C@H]([C@@]3(O2)CC[C@@]4([C@@]3(CCC5=C4CC[C@@H]6[C@@]5(CC[C@@H](C6(CO)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]2[C@@H]([C@](CO2)(CO)O)O)O)O)O)C)C)C)C)OC1=O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ulex Europaeus (Plant) Rel Props:Source_db:cmaup_ingredients