14-deoxo-3-O-propionyl-5,15-di-O-acetyl-7-O-benzoylmyrsinol-14beta-acetate
PubChem CID: 57402786
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| Compound Synonyms | CHEBI:69722, CHEMBL1926697, Q27138066, 14-deoxo-3-O-propionyl-5,15-di-O-acetyl-7-O-benzoylmyrsinol-14beta-acetate |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2S,3R,4S,5S,7R,8S,9R,10R,11S,14R)-2,7,8-triacetyloxy-5,9-dimethyl-4-propanoyloxy-11-prop-1-en-2-yl-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-14-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C36H44O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HUVLAOORYMIHTC-OBKKVEPQSA-N |
| Fcsp3 | 0.5833333333333334 |
| Logs | -4.555 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.132 |
| Compound Name | 14-deoxo-3-O-propionyl-5,15-di-O-acetyl-7-O-benzoylmyrsinol-14beta-acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 652.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 652.288 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 652.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.304937485106382 |
| Inchi | InChI=1S/C36H44O11/c1-9-27(40)46-29-20(4)17-36(47-23(7)39)28(29)31(43-21(5)37)35-18-42-34(8,33(36)44-22(6)38)30(35)25(19(2)3)15-16-26(35)45-32(41)24-13-11-10-12-14-24/h10-16,20,25-26,28-31,33H,2,9,17-18H2,1,3-8H3/t20-,25+,26+,28+,29-,30-,31-,33-,34+,35+,36+/m0/s1 |
| Smiles | CCC(=O)O[C@H]1[C@H](C[C@]2([C@H]1[C@@H]([C@@]34CO[C@]([C@@H]3[C@H](C=C[C@H]4OC(=O)C5=CC=CC=C5)C(=C)C)([C@@H]2OC(=O)C)C)OC(=O)C)OC(=O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Prolifera (Plant) Rel Props:Source_db:cmaup_ingredients