Lancifodilactone F
PubChem CID: 70697851
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| Compound Synonyms | Lancifodilactone F, CHEBI:66542, (2S)-2-{(3R,3aR,5aR,7R,8S,10aS,10bS)-8-[(2S)-1,2-dihydroxypropan-2-yl]-3a,10b-dimethyl-5'-oxotetradecahydro-1H,3'H-spiro[cyclohepta[e]indene-7,2'-furan]-3-yl}propanoic acid, (2S)-2-((3R,3aR,5aR,7R,8S,10aS,10bS)-8-((2S)-1,2-dihydroxypropan-2-yl)-3a,10b-dimethyl-5'-oxotetradecahydro-1H,3'H-spiro(cyclohepta(e)indene-7,2'-furan)-3-yl)propanoic acid, Q27135151 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 752.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S)-2-[(3R,3aR,5aR,7R,8S,10aS,10bS)-8-[(2S)-1,2-dihydroxypropan-2-yl]-3a,10b-dimethyl-5'-oxospiro[2,3,4,5,5a,6,8,9,10,10a-decahydro-1H-cyclohepta[e]indene-7,2'-oxolane]-3-yl]propanoic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Is Pains | False |
| Molecular Formula | C25H40O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GFRDTMTUJTYIJJ-IUSUREMMSA-N |
| Fcsp3 | 0.92 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Lancifodilactone F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.282 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 436.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 436.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.8595518 |
| Inchi | InChI=1S/C25H40O6/c1-15(21(28)29)17-8-11-23(3)18-5-6-19(24(4,30)14-26)25(12-9-20(27)31-25)13-16(18)7-10-22(17,23)2/h15-19,26,30H,5-14H2,1-4H3,(H,28,29)/t15-,16+,17+,18-,19-,22+,23-,24+,25+/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@H]3[C@@H]2CC[C@H]([C@]4(C3)CCC(=O)O4)[C@@](C)(CO)O)C)C)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Lancifolia (Plant) Rel Props:Source_db:cmaup_ingredients