ochraceolide D 29-acetate
PubChem CID: 44584470
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| Compound Synonyms | ochraceolide D 29-acetate, CHEMBL509628 |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| 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-hydroxy-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 | 6.4 |
| Molecular Formula | C32H48O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SYGSPZRFAAMASC-BGSPGQSASA-N |
| Fcsp3 | 0.90625 |
| Logs | -4.843 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.571 |
| Compound Name | ochraceolide D 29-acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 528.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.945826000000002 |
| Inchi | InChI=1S/C32H48O6/c1-18(33)37-17-32(36)25-20(38-26(32)35)16-28(4)14-15-30(6)19(24(25)28)8-9-22-29(5)12-11-23(34)27(2,3)21(29)10-13-31(22,30)7/h19-22,24-25,36H,8-17H2,1-7H3/t19-,20+,21-,22+,24+,25+,28-,29-,30+,31+,32+/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)O |
| 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