rel-20R,24S-epoxy-25-hydroxy-A-homo-4-oxadammaran-3-one
PubChem CID: 53323547
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| Compound Synonyms | CHEMBL1651033, CHEBI:70458, BDBM50335580, Q27138795, 20R,24S-Epoxy-25-hydroxy-A-homo-4-oxadammaran-3-one, rel-20R,24S-epoxy-25-hydroxy-A-homo-4-oxadammaran-3-one |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 849.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2R,8R,11R,12R,15S,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,11,12-pentamethyl-6-oxatetracyclo[9.7.0.02,8.012,16]octadecan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C30H50O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZHWDSUNHEWADAB-UJTCPHDRSA-N |
| Fcsp3 | 0.9666666666666668 |
| Logs | -4.93 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.004 |
| Compound Name | rel-20R,24S-epoxy-25-hydroxy-A-homo-4-oxadammaran-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 474.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.796701200000003 |
| Inchi | InChI=1S/C30H50O4/c1-25(2,32)23-13-18-30(8,33-23)20-11-16-28(6)19(20)9-10-22-27(5)15-14-24(31)34-26(3,4)21(27)12-17-29(22,28)7/h19-23,32H,9-18H2,1-8H3/t19-,20+,21+,22-,23+,27+,28-,29-,30-/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)OC4(C)C)C)C)[C@]5(CC[C@H](O5)C(C)(C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Foveolata (Plant) Rel Props:Source_db:cmaup_ingredients