Rel-Khayseneganin H
PubChem CID: 71720626
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| Compound Synonyms | Rel-Khayseneganin H, CHEMBL2332193 |
|---|---|
| Topological Polar Surface Area | 171.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | methyl (2R)-2-[(1S,2R,3R,4R,7S,8S,12R,14R,15S,16S,17S,18S)-1-acetyloxy-8-(furan-3-yl)-3,15-dihydroxy-14-methoxy-7,16,18-trimethyl-10-oxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]-2-hydroxyacetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C30H38O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LTIVEUMKJFYIQE-MWCMIAJJSA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -4.085 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.215 |
| Compound Name | Rel-Khayseneganin H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 590.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 590.236 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 590.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3106516380952398 |
| Inchi | InChI=1S/C30H38O12/c1-14(31)41-27-13-24(2)19(18(33)21(34)37-5)26(27,4)16-7-9-25(3)20(15-8-10-39-12-15)40-17(32)11-28(25)29(16,36)22(27)30(38-6,42-28)23(24)35/h8,10,12,16,18-20,22-23,33,35-36H,7,9,11,13H2,1-6H3/t16-,18-,19+,20+,22+,23+,24+,25+,26-,27+,28-,29-,30-/m1/s1 |
| Smiles | CC(=O)O[C@]12C[C@]3([C@@H]([C@]1([C@H]4CC[C@]5([C@@H](OC(=O)C[C@]56[C@@]4([C@H]2[C@]([C@H]3O)(O6)OC)O)C7=COC=C7)C)C)[C@H](C(=O)OC)O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Khaya Senegalensis (Plant) Rel Props:Source_db:cmaup_ingredients