Longipedlactone L
PubChem CID: 44628111
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| Compound Synonyms | Longipedlactone L, ((1S,9S,10R,12S,13R,16S,18S)-1-hydroxy-8,8,13-trimethyl-17-methylidene-16-((1R)-1-((2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl)-6-oxo-7-oxatetracyclo(10.7.0.03,9.013,18)nonadeca-2,4-dien-10-yl) acetate, [(1S,9S,10R,12S,13R,16S,18S)-1-hydroxy-8,8,13-trimethyl-17-methylidene-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-10-yl] acetate, CHEMBL1077065 |
|---|---|
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,9S,10R,12S,13R,16S,18S)-1-hydroxy-8,8,13-trimethyl-17-methylidene-16-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-oxo-7-oxatetracyclo[10.7.0.03,9.013,18]nonadeca-2,4-dien-10-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C32H42O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BVSAMPPWSKMOPZ-DIKWVSQDSA-N |
| Fcsp3 | 0.65625 |
| Logs | -4.566 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.636 |
| Compound Name | Longipedlactone L |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 538.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.293 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 538.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.845322200000003 |
| Inchi | InChI=1S/C32H42O7/c1-17-8-10-24(38-29(17)35)19(3)22-12-13-31(7)23(18(22)2)16-32(36)15-21-9-11-27(34)39-30(5,6)28(21)25(14-26(31)32)37-20(4)33/h8-9,11,15,19,22-26,28,36H,2,10,12-14,16H2,1,3-7H3/t19-,22-,23+,24-,25-,26+,28+,31-,32-/m1/s1 |
| Smiles | CC1=CC[C@@H](OC1=O)[C@H](C)[C@@H]2CC[C@]3([C@@H]4C[C@H]([C@@H]5C(=C[C@]4(C[C@H]3C2=C)O)C=CC(=O)OC5(C)C)OC(=O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Ananosma (Plant) Rel Props:Source_db:cmaup_ingredients