Lancifodilactone M
PubChem CID: 11519539
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| Compound Synonyms | Lancifodilactone M, (1S,3R,7R,10S,12S,13R,15S,17R,18S,21R,25S,29S)-12-hydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo(13.12.1.115,22.01,13.03,7.03,10.017,21.025,29)nonacos-22-ene-5,14,19,24-tetrone, (1S,3R,7R,10S,12S,13R,15S,17R,18S,21R,25S,29S)-12-hydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-22-ene-5,14,19,24-tetrone, CHEMBL499205, 883153-35-3 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,3R,7R,10S,12S,13R,15S,17R,18S,21R,25S,29S)-12-hydroxy-9,9,18,23,25-pentamethyl-4,8,16,20,28-pentaoxaoctacyclo[13.12.1.115,22.01,13.03,7.03,10.017,21.025,29]nonacos-22-ene-5,14,19,24-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C29H34O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FWLVCPFAYYHJBG-MOFGTYHGSA-N |
| Fcsp3 | 0.7931034482758621 |
| Logs | -4.506 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.466 |
| Compound Name | Lancifodilactone M |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 542.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.222902200000002 |
| Inchi | InChI=1S/C29H34O10/c1-11-17-20-19(12(2)24(34)35-20)38-29-21(17)26(5,22(11)32)6-7-27(39-29)10-28-14(8-13(30)18(27)23(29)33)25(3,4)36-15(28)9-16(31)37-28/h12-15,18-21,30H,6-10H2,1-5H3/t12-,13-,14-,15+,18-,19+,20+,21-,26-,27-,28+,29-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@@H](C3=C(C(=O)[C@@]4([C@H]3[C@@]5(O2)C(=O)[C@@H]6[C@H](C[C@@H]7[C@]8(C[C@@]6(O5)CC4)[C@@H](CC(=O)O8)OC7(C)C)O)C)C)OC1=O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Lancifolia (Plant) Rel Props:Source_db:cmaup_ingredients