CID 101215407
PubChem CID: 101215407
Connections displayed (default: 10).
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| Topological Polar Surface Area | 510.0 |
|---|---|
| Hydrogen Bond Donor Count | 18.0 |
| Heavy Atom Count | 98.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2810.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 39.0 |
| Prediction Hob | 0.0 |
| Xlogp | -4.8 |
| Molecular Formula | C65H104O33 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YMUZEIXOJKTBFW-AKNJPTDBSA-N |
| Fcsp3 | 0.953846153846154 |
| Logs | -2.633 |
| Rotatable Bond Count | 17.0 |
| Logd | -0.378 |
| Compound Name | CID 101215407 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1412.65 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1412.65 |
| Hydrogen Bond Acceptor Count | 33.0 |
| Molecular Weight | 1413.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 39.0 |
| Total Bond Stereocenter Count | 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+/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]([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 |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ulex Europaeus (Plant) Rel Props:Source_db:cmaup_ingredients