CID 10102858
PubChem CID: 10102858
Connections displayed (default: 10).
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| Topological Polar Surface Area | 411.0 |
|---|---|
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 85.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 33.0 |
| Prediction Hob | 0.0 |
| Xlogp | -3.1 |
| Molecular Formula | C58H92O27 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BHVCFFZDQVHQMT-KZNUDEDFSA-N |
| Fcsp3 | 0.9482758620689656 |
| Logs | -3.045 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.25 |
| Compound Name | CID 10102858 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1220.58 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1220.58 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1221.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 33.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.582451400000007 |
| Inchi | InChI=1S/C58H92O27/c1-23-16-57(84-47(23)73)17-24(2)58(85-57)15-14-55(6)27-8-9-32-53(4,26(27)10-13-56(55,58)7)12-11-33(54(32,5)22-60)80-50-43(72)40(69)37(66)31(79-50)21-76-51-45(36(65)29(62)20-75-51)82-52-46(83-49-42(71)39(68)34(63)25(3)77-49)44(38(67)30(18-59)78-52)81-48-41(70)35(64)28(61)19-74-48/h23-25,28-46,48-52,59-72H,8-22H2,1-7H3/t23-,24-,25+,28+,29+,30-,31-,32-,33+,34+,35+,36+,37-,38-,39-,40+,41-,42-,43-,44+,45-,46-,48+,49+,50+,51+,52+,53-,54-,55+,56+,57+,58+/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[C@H]2[C@@H]([C@H]([C@H](CO2)O)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 | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Muscari Paradoxum (Plant) Rel Props:Source_db:cmaup_ingredients