dimethyl (1Z,5Z,7R,9E,11E,14R)-7-acetyloxy-14-hydroxy-9-methyl-12-propan-2-ylcyclotetradeca-1,5,9,11-tetraene-1,5-dicarboxylate
PubChem CID: 162920295
Connections displayed (default: 10).
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| Topological Polar Surface Area | 99.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 784.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | dimethyl (1Z,5Z,7R,9E,11E,14R)-7-acetyloxy-14-hydroxy-9-methyl-12-propan-2-ylcyclotetradeca-1,5,9,11-tetraene-1,5-dicarboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C24H34O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KBQKZBYGDQCBTJ-NPVOAUDJSA-N |
| Fcsp3 | 0.5416666666666666 |
| Logs | -3.618 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.761 |
| Compound Name | dimethyl (1Z,5Z,7R,9E,11E,14R)-7-acetyloxy-14-hydroxy-9-methyl-12-propan-2-ylcyclotetradeca-1,5,9,11-tetraene-1,5-dicarboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 434.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 434.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -4.321179800000001 |
| Inchi | InChI=1S/C24H34O7/c1-15(2)18-11-10-16(3)12-20(31-17(4)25)13-19(23(27)29-5)8-7-9-21(22(26)14-18)24(28)30-6/h9-11,13,15,20,22,26H,7-8,12,14H2,1-6H3/b16-10+,18-11+,19-13-,21-9-/t20-,22-/m1/s1 |
| Smiles | C/C/1=C\C=C(/C[C@H](/C(=C/CC/C(=C/[C@@H](C1)OC(=O)C)/C(=O)OC)/C(=O)OC)O)\C(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hymenocallis Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients