Lancifodilactone H
PubChem CID: 11669451
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| Compound Synonyms | lancifodilactone H, (1R,3R,4R,5R,6R,11R,13S,14S,15S,17R,22R)-3,15-dihydroxy-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.01,22.04,13.05,11.017,22]tricosane-9,19-dione, (1R,3R,4R,5R,6R,11R,13S,14S,15S,17R,22R)-3,15-dihydroxy-4,6,13,18,18-pentamethyl-10-oxahexacyclo(12.9.0.01,22.04,13.05,11.017,22)tricosane-9,19-dione, CHEMBL481455, 9,19-Cyclocholane-3,24-dione, 16,24-epoxy-7,12-dihydroxy-4,4,14-trimethyl-, (5.alpha.,7.beta.,9.beta.,12.beta.,16.alpha.,17.alpha.)- |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 896.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,3R,4R,5R,6R,11R,13S,14S,15S,17R,22R)-3,15-dihydroxy-4,6,13,18,18-pentamethyl-10-oxahexacyclo[12.9.0.01,22.04,13.05,11.017,22]tricosane-9,19-dione |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C27H40O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VOQMBAJQSRMTML-CMXOSDEXSA-N |
| Fcsp3 | 0.925925925925926 |
| Logs | -4.091 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.487 |
| Compound Name | Lancifodilactone H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.288 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 444.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.8393944000000015 |
| Inchi | InChI=1S/C27H40O5/c1-14-6-7-20(31)32-16-11-24(4)22-15(28)10-17-23(2,3)18(29)8-9-26(17)13-27(22,26)12-19(30)25(24,5)21(14)16/h14-17,19,21-22,28,30H,6-13H2,1-5H3/t14-,15+,16-,17+,19-,21+,22+,24+,25-,26-,27+/m1/s1 |
| Smiles | C[C@@H]1CCC(=O)O[C@H]2[C@H]1[C@]3([C@@H](C[C@@]45C[C@@]46CCC(=O)C([C@@H]6C[C@@H]([C@H]5[C@@]3(C2)C)O)(C)C)O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Lancifolia (Plant) Rel Props:Source_db:cmaup_ingredients