CID 11444457
PubChem CID: 11444457
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| Compound Synonyms | CHEBI:205421, (1S,2S,5R,7R,10S,11S,14R,16R,19S,20S,23R,25R)-5-ethyl-2,11,14,20,23-pentamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.17,10.116,19]triacontane-3,12,21-trione |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 877.0 |
| 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-ethyl-2,11,14,20,23-pentamethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.17,10.116,19]triacontane-3,12,21-trione |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C31H50O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KAINWDADJCHLRS-XEGQTWRHSA-N |
| Fcsp3 | 0.9032258064516128 |
| Logs | -2.923 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.651 |
| Compound Name | CID 11444457 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 566.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 566.345 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 566.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.752738400000003 |
| Inchi | InChI=1S/C31H50O9/c1-7-22-16-25-10-13-27(39-25)20(5)30(33)36-17(2)14-23-8-11-26(37-23)19(4)29(32)35-18(3)15-24-9-12-28(38-24)21(6)31(34)40-22/h17-28H,7-16H2,1-6H3/t17-,18-,19+,20+,21+,22-,23-,24-,25-,26+,27+,28+/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)C)C)C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Dasycarpum (Plant) Rel Props:Source_db:cmaup_ingredients