CID 10464164
PubChem CID: 10464164
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 470.0 |
|---|---|
| Hydrogen Bond Donor Count | 16.0 |
| Heavy Atom Count | 94.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2700.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 37.0 |
| Prediction Hob | 0.0 |
| Xlogp | -4.1 |
| Molecular Formula | C63H100O31 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CVLDZANZZRYIAV-OIKCPYEZSA-N |
| Fcsp3 | 0.9523809523809524 |
| Logs | -2.905 |
| Rotatable Bond Count | 16.0 |
| Logd | -0.145 |
| Compound Name | CID 10464164 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1352.62 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1352.62 |
| Hydrogen Bond Acceptor Count | 31.0 |
| Molecular Weight | 1353.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 37.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.5861644000000075 |
| Inchi | InChI=1S/C63H100O31/c1-24-16-62(93-51(24)80)17-25(2)63(94-62)15-14-60(6)28-8-9-34-58(4,27(28)10-13-61(60,63)7)12-11-35(59(34,5)23-66)88-53-46(79)43(76)40(73)33(87-53)22-83-55-48(37(70)29(67)20-81-55)91-57-50(92-52-45(78)42(75)36(69)26(3)84-52)47(41(74)32(19-65)86-57)89-56-49(38(71)30(68)21-82-56)90-54-44(77)39(72)31(18-64)85-54/h24-26,29-50,52-57,64-79H,8-23H2,1-7H3/t24-,25-,26+,29+,30+,31+,32-,33-,34-,35+,36+,37+,38+,39+,40-,41-,42-,43+,44-,45-,46-,47+,48-,49-,50-,52+,53+,54+,55+,56+,57+,58-,59-,60+,61+,62+,63+/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[C@H]2[C@@H]([C@H]([C@@H](O2)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 | 12.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Muscari Paradoxum (Plant) Rel Props:Source_db:cmaup_ingredients