CID 10463877
PubChem CID: 10463877
Connections displayed (default: 10).
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| Topological Polar Surface Area | 352.0 |
|---|---|
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 76.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 29.0 |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Molecular Formula | C53H84O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LTNQRRYGKICWLT-XPWQRCEVSA-N |
| Fcsp3 | 0.9433962264150944 |
| Logs | -4.997 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.006 |
| Compound Name | CID 10463877 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1088.54 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1088.54 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1089.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 29.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.852938400000007 |
| Inchi | InChI=1S/C53H84O23/c1-22-16-52(75-43(22)66)17-23(2)53(76-52)15-14-50(6)26-8-9-30-48(4,25(26)10-13-51(50,53)7)12-11-31(49(30,5)21-55)72-45-40(65)37(62)35(60)29(71-45)20-68-46-41(33(58)27(56)19-67-46)74-47-42(38(63)34(59)28(18-54)70-47)73-44-39(64)36(61)32(57)24(3)69-44/h22-24,27-42,44-47,54-65H,8-21H2,1-7H3/t22-,23-,24+,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[C@H]([C@@]3(O2)CC[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]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)O)O)C)C)C)C)OC1=O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ulex Europaeus (Plant) Rel Props:Source_db:cmaup_ingredients