Lancifodilactone G
PubChem CID: 70697761
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| Compound Synonyms | Lancifodilactone G, CHEBI:66543, (2R,2aS,3S,4'S,4aS,6aS,7aR,10aR,12R,12aS,15aR,15bS)-15-hydroxy-12-(hydroxymethyl)-3,4',4a,12-tetramethyl-2a,3,3',4',4a,5,6,10,10a,12,12a,13,14,15b-tetradecahydro-4H,5'H,9H-spiro[6a,15a-epoxy-1,8,11-trioxacyclopenta[c]pentaleno[1',6':4,5,6]cycloocta[1,2-f]azulene-2,2'-furan]-4,5',9-trione, (2R,2aS,3S,4'S,4aS,6aS,7aR,10aR,12R,12aS,15aR,15bS)-15-hydroxy-12-(hydroxymethyl)-3,4',4a,12-tetramethyl-2a,3,3',4',4a,5,6,10,10a,12,12a,13,14,15b-tetradecahydro-4H,5'H,9H-spiro(6a,15a-epoxy-1,8,11-trioxacyclopenta(c)pentaleno(1',6':4,5,6)cycloocta(1,2-f)azulene-2,2'-furan)-4,5',9-trione, Q27135152 |
|---|---|
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,3R,3'S,7R,9R,10S,15R,17R,18S,19S,21S,25S)-14-hydroxy-9-(hydroxymethyl)-3',9,19,21-tetramethylspiro[4,8,16,24-tetraoxaheptacyclo[13.8.1.115,18.01,13.03,7.03,10.021,25]pentacos-13-ene-17,5'-oxolane]-2',5,20-trione |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C29H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LTHLIQFAHGGQPW-OQURKPEFSA-N |
| Fcsp3 | 0.8275862068965517 |
| Logs | -4.305 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.833 |
| Compound Name | Lancifodilactone G |
| 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 | -3.364701400000002 |
| Inchi | InChI=1S/C29H36O10/c1-13-10-28(37-23(13)34)19-14(2)21(32)24(3)7-8-26-11-27-16(25(4,12-30)35-17(27)9-18(31)36-27)6-5-15(26)22(33)29(38-26,39-28)20(19)24/h13-14,16-17,19-20,30,33H,5-12H2,1-4H3/t13-,14-,16-,17+,19-,20-,24-,25-,26-,27+,28-,29+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]3[C@@H](C(=O)[C@@]4([C@H]3[C@@]5(O2)C(=C6CC[C@H]7[C@](O[C@H]8[C@]7(C[C@@]6(O5)CC4)OC(=O)C8)(C)CO)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