Lancifodilactone I
PubChem CID: 11706586
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| Compound Synonyms | Lancifodilactone I, (1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-12,15-dihydroxy-9,9,18,20-tetramethyl-17-((2R)-4-methyl-5-oxo-2H-furan-2-yl)-4,8,23-trioxahexacyclo(13.7.1.01,13.03,7.03,10.016,20)tricosane-5,14,19-trione, (1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-12,15-dihydroxy-9,9,18,20-tetramethyl-17-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosane-5,14,19-trione, CHEMBL506006, 883153-31-9 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-12,15-dihydroxy-9,9,18,20-tetramethyl-17-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricosane-5,14,19-trione |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C29H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZGKJDYYLPOZZOD-UUWJGRONSA-N |
| Fcsp3 | 0.7931034482758621 |
| Logs | -4.177 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.656 |
| Compound Name | Lancifodilactone I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 544.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5033014000000016 |
| Inchi | InChI=1S/C29H36O10/c1-12-8-15(36-24(12)34)19-13(2)22(32)26(5)6-7-27-11-28-16(25(3,4)37-17(28)10-18(31)38-28)9-14(30)20(27)23(33)29(35,39-27)21(19)26/h8,13-17,19-21,30,35H,6-7,9-11H2,1-5H3/t13-,14-,15-,16-,17+,19+,20-,21-,26-,27-,28+,29-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]2[C@@](C1=O)(CC[C@]34C[C@@]56[C@@H](C[C@@H]([C@H]3C(=O)[C@]2(O4)O)O)C(O[C@@H]5CC(=O)O6)(C)C)C)[C@@H]7C=C(C(=O)O7)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Lancifolia (Plant) Rel Props:Source_db:cmaup_ingredients