Ochraceolide A
PubChem CID: 386922
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| Compound Synonyms | Ochraceolide A, hexamethyl(methylene)[?]dione, CHEMBL512065, NSC680072, AKOS040753346, NSC-680072, NCI60_028560, (1R,2R,5R,10R,11R,14R,15S,16R,20R,22S)-1,2,6,6,10,22-hexamethyl-17-methylidene-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.016,20]tetracosane-7,18-dione, 6aR,6 bR,8aS,9aR,12aR,14bR)-4,4,6a,6 b,8a,14b-Hexamethyl-12-methyleneicosahydro-3H-phenanthro[1',2':6,7]indeno[2,1-b]furan-3,11(2H)-dione |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 948.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2R,5R,10R,11R,14R,15S,16R,20R,22S)-1,2,6,6,10,22-hexamethyl-17-methylidene-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.016,20]tetracosane-7,18-dione |
| Prediction Hob | 0.0 |
| Xlogp | 7.7 |
| Molecular Formula | C30H44O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YCZVTFNLKYNKPH-JLHSILEKSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.66 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.077 |
| Compound Name | Ochraceolide A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.329 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 452.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.491309800000002 |
| Inchi | InChI=1S/C30H44O3/c1-17-23-19(33-25(17)32)16-27(4)14-15-29(6)18(24(23)27)8-9-21-28(5)12-11-22(31)26(2,3)20(28)10-13-30(21,29)7/h18-21,23-24H,1,8-16H2,2-7H3/t18-,19-,20+,21-,23-,24+,27+,28+,29-,30-/m1/s1 |
| Smiles | C[C@@]12CC[C@@]3([C@@H]([C@H]1[C@H]4[C@@H](C2)OC(=O)C4=C)CC[C@H]5[C@]3(CC[C@@H]6[C@@]5(CCC(=O)C6(C)C)C)C)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