Cespitolide
PubChem CID: 16083144
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| Compound Synonyms | Cespitolide, (1S,4S,6S,10R,14Z)-4-methyl-9-methylidene-14-((E)-4-methylpent-2-enylidene)-5,12-dioxatricyclo(8.4.0.04,6)tetradecan-13-one, (1S,4S,6S,10R,14Z)-4-methyl-9-methylidene-14-((E)-pent-2-enylidene)-5,12-dioxatricyclo(8.4.0.04,6)tetradecan-13-one, (1S,4S,6S,10R,14Z)-4-methyl-9-methylidene-14-[(E)-4-methylpent-2-enylidene]-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one, (1S,4S,6S,10R,14Z)-4-methyl-9-methylidene-14-[(E)-pent-2-enylidene]-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one, CHEMBL496048 |
|---|---|
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 557.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,4S,6S,10R,14Z)-4-methyl-9-methylidene-14-[(E)-4-methylpent-2-enylidene]-5,12-dioxatricyclo[8.4.0.04,6]tetradecan-13-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Is Pains | False |
| Molecular Formula | C20H28O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZSANGTDQAZWEAX-LHOFPVFUSA-N |
| Fcsp3 | 0.65 |
| Rotatable Bond Count | 2.0 |
| Compound Name | Cespitolide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.204 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 316.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.0324342 |
| Inchi | InChI=1S/C20H28O3/c1-13(2)6-5-7-16-15-10-11-20(4)18(23-20)9-8-14(3)17(15)12-22-19(16)21/h5-7,13,15,17-18H,3,8-12H2,1-2,4H3/b6-5+,16-7-/t15-,17+,18+,20+/m1/s1 |
| Smiles | CC(C)/C=C/C=C\1/[C@H]2CC[C@]3([C@@H](O3)CCC(=C)[C@@H]2COC1=O)C |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Balanophora Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Picris Kamtschatica (Plant) Rel Props:Source_db:cmaup_ingredients