CID 162933246
PubChem CID: 162933246
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 372.0 |
|---|---|
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 77.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 30.0 |
| Prediction Hob | 0.0 |
| Xlogp | -2.6 |
| Molecular Formula | C53H84O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BBOXNRHBNBEQDF-HDQUCJSWSA-N |
| Fcsp3 | 0.9433962264150944 |
| Logs | -3.837 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.867 |
| Compound Name | CID 162933246 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1104.54 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1104.54 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1105.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.341032200000007 |
| Inchi | InChI=1S/C53H84O24/c1-21-16-53(42(66)22(2)43(67)76-53)77-52(21)15-14-50(6)25-8-9-29-48(4,24(25)10-13-51(50,52)7)12-11-30(49(29,5)20-55)73-45-39(65)36(62)34(60)28(72-45)19-69-46-40(32(58)26(56)18-68-46)75-47-41(37(63)33(59)27(17-54)71-47)74-44-38(64)35(61)31(57)23(3)70-44/h21-23,26-42,44-47,54-66H,8-20H2,1-7H3/t21-,22-,23+,26+,27-,28-,29-,30+,31+,32+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42+,44+,45+,46+,47+,48-,49-,50+,51+,52+,53-/m1/s1 |
| Smiles | C[C@@H]1C[C@]2([C@H]([C@H](C(=O)O2)C)O)O[C@@]13CC[C@@]4([C@@]3(CCC5=C4CC[C@@H]6[C@@]5(CC[C@@H]([C@]6(C)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]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)C)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ulex Europaeus (Plant) Rel Props:Source_db:cmaup_ingredients