7,13,17-O-Triacetyl-5-O-(2-methylbutyryl)-3-O-propanoyl-14-oxopremyrsinol
PubChem CID: 134784875
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| Compound Synonyms | CHEMBL4213202, 7,13,17-O-Triacetyl-5-O-(2-methylbutyryl)-3-O-propanoyl-14-oxopremyrsinol |
|---|---|
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| 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] 2-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C34H50O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZOCMJFMKJRSTTD-XFPYFBRHSA-N |
| Fcsp3 | 0.8235294117647058 |
| Logs | -4.65 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.814 |
| Compound Name | 7,13,17-O-Triacetyl-5-O-(2-methylbutyryl)-3-O-propanoyl-14-oxopremyrsinol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 650.33 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 650.33 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 650.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.439224400000001 |
| Inchi | InChI=1S/C34H50O12/c1-11-16(3)29(39)45-28-25-26(44-23(38)12-2)17(4)14-34(25,41)30(40)32(10,46-20(7)37)27-24-21(31(24,8)9)13-22(43-19(6)36)33(27,28)15-42-18(5)35/h16-17,21-22,24-28,41H,11-15H2,1-10H3/t16?,17-,21-,22+,24-,25+,26-,27-,28+,32-,33+,34+/m0/s1 |
| Smiles | CCC(C)C(=O)O[C@@H]1[C@H]2[C@H]([C@H](C[C@@]2(C(=O)[C@@]([C@H]3[C@]1([C@@H](C[C@H]4[C@@H]3C4(C)C)OC(=O)C)COC(=O)C)(C)OC(=O)C)O)C)OC(=O)CC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Pithyusa (Plant) Rel Props:Source_db:cmaup_ingredients