jaborosalactone L
PubChem CID: 44566997
Connections displayed (default: 10).
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| Compound Synonyms | jaborosalactone L, CHEMBL465481 |
|---|---|
| Topological Polar Surface Area | 96.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| 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]octadec-4-en-3-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Is Pains | False |
| Molecular Formula | C28H38O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MVJLZLDYZPIRMP-FNMGNDPVSA-N |
| Fcsp3 | 0.7857142857142857 |
| Rotatable Bond Count | 3.0 |
| Compound Name | jaborosalactone L |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.267 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 470.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 470.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.676557200000001 |
| Inchi | InChI=1S/C28H38O6/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/h5-6,17-21,23,29,32H,7-14H2,1-4H3/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)C=CC6)CO)O5)C)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Jaborosa Leucotricha (Plant) Rel Props:Source_db:cmaup_ingredients