methyl (2Z)-2-[(1R,13E,18S,19S,21R,22S,23S,25S,26S,28R,29S,30R,36R)-25-hydroperoxy-18,30-dihydroxy-13,22,29-trimethyl-3,7,10,15,31-pentaoxo-2,6,11,16-tetraoxanonacyclo[16.15.3.125,29.01,23.04,34.019,21.022,36.026,28.033,37]heptatriaconta-4(34),13,33(37)-trien-32-ylidene]propanoate
PubChem CID: 137656514
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| Compound Synonyms | CHEMBL4104829 |
|---|---|
| Topological Polar Surface Area | 218.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | methyl (2Z)-2-[(1R,13E,18S,19S,21R,22S,23S,25S,26S,28R,29S,30R,36R)-25-hydroperoxy-18,30-dihydroxy-13,22,29-trimethyl-3,7,10,15,31-pentaoxo-2,6,11,16-tetraoxanonacyclo[16.15.3.125,29.01,23.04,34.019,21.022,36.026,28.033,37]heptatriaconta-4(34),13,33(37)-trien-32-ylidene]propanoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C40H44O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WHZVDRCEHYLPGD-RERXTAQQSA-N |
| Fcsp3 | 0.65 |
| Logs | -4.477 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.489 |
| Compound Name | methyl (2Z)-2-[(1R,13E,18S,19S,21R,22S,23S,25S,26S,28R,29S,30R,36R)-25-hydroperoxy-18,30-dihydroxy-13,22,29-trimethyl-3,7,10,15,31-pentaoxo-2,6,11,16-tetraoxanonacyclo[16.15.3.125,29.01,23.04,34.019,21.022,36.026,28.033,37]heptatriaconta-4(34),13,33(37)-trien-32-ylidene]propanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 764.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 764.268 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 764.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.9300174000000028 |
| Inchi | InChI=1S/C40H44O15/c1-16-8-28(43)53-15-38(48)22-9-20(22)36(3)24(38)11-19-18(14-52-27(42)7-6-26(41)51-13-16)35(47)54-40(19)25(36)12-39(55-49)23-10-21(23)37(4)32(39)30(40)29(31(44)33(37)45)17(2)34(46)50-5/h8,20-25,33,45,48-49H,6-7,9-15H2,1-5H3/b16-8+,29-17-/t20-,21-,22+,23+,24-,25+,33+,36+,37+,38+,39+,40+/m1/s1 |
| Smiles | C/C/1=C\C(=O)OC[C@@]2([C@H]3C[C@H]3[C@]4([C@H]2CC5=C(COC(=O)CCC(=O)OC1)C(=O)O[C@]56[C@H]4C[C@@]7([C@H]8C[C@H]8[C@]9(C7=C6/C(=C(\C)/C(=O)OC)/C(=O)[C@@H]9O)C)OO)C)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Deliciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chloranthus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lepidium Apetalum (Plant) Rel Props:Source_db:cmaup_ingredients