ochraceolide D 20,29-diacetate
PubChem CID: 44584471
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| Compound Synonyms | CHEMBL505430, ochraceolide D 20,29-diacetate |
|---|---|
| Topological Polar Surface Area | 96.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2R,5R,10R,11R,14S,15R,16S,17S,20R,22S)-17-acetyloxy-1,2,6,6,10,22-hexamethyl-7,18-dioxo-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.016,20]tetracosan-17-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Molecular Formula | C34H50O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JKSYZRBFZZHRBT-PXUIFWNVSA-N |
| Fcsp3 | 0.8823529411764706 |
| Logs | -4.872 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.53 |
| Compound Name | ochraceolide D 20,29-diacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 570.356 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.356 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 570.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.433555400000002 |
| Inchi | InChI=1S/C34H50O7/c1-19(35)39-18-34(41-20(2)36)27-22(40-28(34)38)17-30(5)15-16-32(7)21(26(27)30)9-10-24-31(6)13-12-25(37)29(3,4)23(31)11-14-33(24,32)8/h21-24,26-27H,9-18H2,1-8H3/t21-,22+,23-,24+,26+,27+,30-,31-,32+,33+,34+/m0/s1 |
| Smiles | CC(=O)OC[C@]1([C@@H]2[C@@H](C[C@]3([C@@H]2[C@@H]4CC[C@@H]5[C@]6(CCC(=O)C([C@@H]6CC[C@]5([C@@]4(CC3)C)C)(C)C)C)C)OC1=O)OC(=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kokoona Ochracea (Plant) Rel Props:Source_db:cmaup_ingredients