Lancifodilactone K
PubChem CID: 11598937
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| Compound Synonyms | Lancifodilactone K, (1S,3R,7R,10S,15S,16S,17S,18S,20S)-15-hydroxy-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)tricos-12-ene-5,14,19-trione, (1S,3R,7R,10S,15S,16S,17S,18S,20S)-15-hydroxy-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]tricos-12-ene-5,14,19-trione, CHEMBL446803, 883153-33-1 |
|---|---|
| Topological Polar Surface Area | 125.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,3R,7R,10S,15S,16S,17S,18S,20S)-15-hydroxy-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]tricos-12-ene-5,14,19-trione |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C29H34O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VLKJPGBRNPVIQC-OTFBPMOZSA-N |
| Fcsp3 | 0.7241379310344828 |
| Logs | -4.396 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.807 |
| Compound Name | Lancifodilactone K |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 526.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9397084000000016 |
| Inchi | InChI=1S/C29H34O9/c1-13-10-16(35-24(13)33)20-14(2)22(31)26(5)8-9-27-12-28-17(25(3,4)36-18(28)11-19(30)37-28)7-6-15(27)23(32)29(34,38-27)21(20)26/h6,10,14,16-18,20-21,34H,7-9,11-12H2,1-5H3/t14-,16-,17-,18+,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](CC=C3C(=O)[C@]2(O4)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