CID 162967740
PubChem CID: 162967740
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 510.0 |
| Hydrogen Bond Donor Count | 18.0 |
| Inchi Key | YMUZEIXOJKTBFW-SFQSQATNSA-N |
| Fcsp3 | 0.953846153846154 |
| Rotatable Bond Count | 17.0 |
| Heavy Atom Count | 98.0 |
| Compound Name | CID 162967740 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1412.65 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1412.65 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2810.0 |
| Hydrogen Bond Acceptor Count | 33.0 |
| Molecular Weight | 1413.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 39.0 |
| Total Atom Stereocenter Count | 39.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -4.464086800000009 |
| Inchi | InChI=1S/C65H104O33/c1-24-16-64(97-53(24)84)17-25(2)65(98-64)15-14-62(6)28-8-9-34-60(4,27(28)10-13-63(62,65)7)12-11-35(61(34,5)23-69)92-55-47(82)44(79)40(75)33(91-55)22-86-57-50(37(72)29(70)21-85-57)95-59-52(96-54-46(81)42(77)36(71)26(3)87-54)49(41(76)32(20-68)90-59)93-58-51(45(80)39(74)31(19-67)89-58)94-56-48(83)43(78)38(73)30(18-66)88-56/h24-26,29-52,54-59,66-83H,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-,51-,52+,54+,55-,56-,57+,58+,59-,60+,61-,62+,63-,64-,65+/m0/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]([C@H](O2)CO)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)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 |
| Xlogp | -4.8 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C65H104O33 |
- 1. Outgoing r'ship
FOUND_INto/from Ulex Europaeus (Plant) Rel Props:Source_db:cmaup_ingredients