Premyrsinol-3-propanoate-5-benzoate-7,13,17-triacetate
PubChem CID: 10652058
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| Compound Synonyms | CHEBI:69730, Premyrsinol-3-propanoate-5-benzoate-7,13,17-triacetate, CHEMBL1927847, Q27138075, '7_,13_,17-O-triacetoxy-5_-O-benzoyloxy-7,13,17-O-triacetyl-5-O-benzoyl-3-O-propanoyl-14-oxopremyrsinol', [(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-propanoyloxy-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] benzoate |
|---|---|
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2R,3R,4S,5S,7R,9S,10R,11S,13S,15R)-9,15-diacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-4-propanoyloxy-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C36H46O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XCYFSKKZKGHHRG-BZCIOZDJSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.635 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.968 |
| Compound Name | Premyrsinol-3-propanoate-5-benzoate-7,13,17-triacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 670.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 670.299 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 670.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.885462400000001 |
| Inchi | InChI=1S/C36H46O12/c1-9-25(40)46-28-18(2)16-36(43)27(28)30(47-31(41)22-13-11-10-12-14-22)35(17-44-19(3)37)24(45-20(4)38)15-23-26(33(23,6)7)29(35)34(8,32(36)42)48-21(5)39/h10-14,18,23-24,26-30,43H,9,15-17H2,1-8H3/t18-,23-,24+,26-,27+,28-,29-,30+,34-,35+,36+/m0/s1 |
| Smiles | CCC(=O)O[C@H]1[C@H](C[C@]2([C@H]1[C@H]([C@@]3([C@@H](C[C@H]4[C@@H]([C@H]3[C@](C2=O)(C)OC(=O)C)C4(C)C)OC(=O)C)COC(=O)C)OC(=O)C5=CC=CC=C5)O)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