Kotschyin A
PubChem CID: 16104849
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| Compound Synonyms | kotschyin A, CHEMBL375662, 926896-44-8 |
|---|---|
| Topological Polar Surface Area | 199.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1750.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,5S,8R,9R,10R,11S,12S,13S,14S,15S,20R)-12,13-diacetyloxy-8-[(R)-acetyloxy(furan-3-yl)methyl]-9-(2-methoxy-2-oxoethyl)-3,8,14-trimethyl-17-oxo-2,4,18,22-tetraoxaheptacyclo[12.6.1.13,10.01,12.05,10.05,20.015,20]docosan-11-yl] 2-methylpropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C39H48O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PLNWCPKDDIKITN-GDTNESJVSA-N |
| Fcsp3 | 0.7435897435897436 |
| Logs | -5.074 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.784 |
| Compound Name | Kotschyin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 772.294 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 772.294 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 772.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.135414127272727 |
| Inchi | InChI=1S/C39H48O16/c1-19(2)29(45)51-31-38-25(15-26(43)46-9)32(6,28(49-20(3)40)23-10-13-47-16-23)11-12-36(38)35-18-48-27(44)14-24(35)33(7)17-37(35,54-34(8,53-36)55-38)39(31,52-22(5)42)30(33)50-21(4)41/h10,13,16,19,24-25,28,30-31H,11-12,14-15,17-18H2,1-9H3/t24-,25+,28-,30-,31-,32+,33-,34?,35-,36-,37+,38+,39-/m0/s1 |
| Smiles | CC(C)C(=O)O[C@H]1[C@]23[C@@H]([C@](CC[C@]24[C@]56COC(=O)C[C@H]5[C@@]7(C[C@@]6([C@@]1([C@H]7OC(=O)C)OC(=O)C)OC(O4)(O3)C)C)(C)[C@H](C8=COC=C8)OC(=O)C)CC(=O)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pseudocedrela Kotschyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all