Jaborosalactone O
PubChem CID: 44566998
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| Compound Synonyms | jaborosalactone O, (1S,2S,7S,9R,11S,12S,15S,16S)-15-((1R)-1-((2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl)-15-hydroxy-2-(hydroxymethyl)-16-methyl-8-oxapentacyclo(9.7.0.02,7.07,9.012,16)octadecan-3-one, (1S,2S,7S,9R,11S,12S,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-15-hydroxy-2-(hydroxymethyl)-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one, CHEMBL541994 |
|---|---|
| Topological Polar Surface Area | 96.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 972.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2S,7S,9R,11S,12S,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-15-hydroxy-2-(hydroxymethyl)-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C28H40O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XDTKHPAZGJTPJH-FNMGNDPVSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -4.274 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.106 |
| Compound Name | Jaborosalactone O |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 472.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.600856400000001 |
| Inchi | InChI=1S/C28H40O6/c1-15-12-21(33-24(31)16(15)2)17(3)27(32)11-8-19-18-13-23-28(34-23)9-5-6-22(30)26(28,14-29)20(18)7-10-25(19,27)4/h17-21,23,29,32H,5-14H2,1-4H3/t17-,18+,19+,20+,21-,23-,25+,26+,27+,28-/m1/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)CCC6)CO)O5)C)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Jaborosa Leucotricha (Plant) Rel Props:Source_db:cmaup_ingredients