ADC toxin 1
PubChem CID: 11376675
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | ADC toxin 1, 723340-57-6, (1S,2S,5R,7R,10S,11S,14R,16R,19S,20S,23R,25R)-5,14-Diethyl-2,11,20,23-tetramethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.17,10.116,19]triacontane-3,12,21-trione, CHEBI:203926, DA-50219, HY-131080, CS-0128213 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 892.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2S,5R,7R,10S,11S,14R,16R,19S,20S,23R,25R)-5,14-diethyl-2,11,20,23-tetramethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.17,10.116,19]triacontane-3,12,21-trione |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C32H52O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MXZXIBZNZUOHER-VHWZNAHMSA-N |
| Fcsp3 | 0.90625 |
| Logs | -5.62 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.866 |
| Compound Name | ADC toxin 1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 580.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.361 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 580.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.1076058000000035 |
| Inchi | InChI=1S/C32H52O9/c1-7-22-16-25-10-13-27(38-25)19(4)30(33)36-18(3)15-24-9-12-28(37-24)20(5)31(34)40-23(8-2)17-26-11-14-29(39-26)21(6)32(35)41-22/h18-29H,7-17H2,1-6H3/t18-,19+,20+,21+,22-,23-,24-,25-,26-,27+,28+,29+/m1/s1 |
| Smiles | CC[C@@H]1C[C@H]2CC[C@H](O2)[C@@H](C(=O)O[C@@H](C[C@H]3CC[C@H](O3)[C@@H](C(=O)O[C@@H](C[C@H]4CC[C@H](O4)[C@@H](C(=O)O1)C)CC)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Dasycarpum (Plant) Rel Props:Source_db:cmaup_ingredients