methyl (2S,6R,9S,10S,12R,13S,14S,17S,19R,20S,21R,25S)-9,21-dihydroxy-13,20,25-trimethyl-9-[[(E)-2-methylbut-2-enoyl]oxymethyl]-5-methylidene-4,22-dioxo-3-oxanonacyclo[14.7.1.16,23.02,6.02,14.08,13.010,12.017,19.020,24]pentacosa-1(23),16(24)-diene-25-carboxylate
PubChem CID: 137651085
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| Compound Synonyms | CHEMBL4074705 |
|---|---|
| Topological Polar Surface Area | 136.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1730.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | methyl (2S,6R,9S,10S,12R,13S,14S,17S,19R,20S,21R,25S)-9,21-dihydroxy-13,20,25-trimethyl-9-[[(E)-2-methylbut-2-enoyl]oxymethyl]-5-methylidene-4,22-dioxo-3-oxanonacyclo[14.7.1.16,23.02,6.02,14.08,13.010,12.017,19.020,24]pentacosa-1(23),16(24)-diene-25-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C36H40O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XCGNRCJSSWWKAY-PZWOIXKASA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -5.09 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.87 |
| Compound Name | methyl (2S,6R,9S,10S,12R,13S,14S,17S,19R,20S,21R,25S)-9,21-dihydroxy-13,20,25-trimethyl-9-[[(E)-2-methylbut-2-enoyl]oxymethyl]-5-methylidene-4,22-dioxo-3-oxanonacyclo[14.7.1.16,23.02,6.02,14.08,13.010,12.017,19.020,24]pentacosa-1(23),16(24)-diene-25-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 616.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 616.267 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 616.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.622083400000002 |
| Inchi | InChI=1S/C36H40O9/c1-8-14(2)28(39)44-13-34(42)20-11-19(20)31(4)21-10-17-16-9-18(16)32(5)23(17)24-25(26(37)27(32)38)33(6,30(41)43-7)35(12-22(31)34)15(3)29(40)45-36(21,24)35/h8,16,18-22,27,38,42H,3,9-13H2,1-2,4-7H3/b14-8+/t16-,18-,19-,20+,21+,22?,27+,31-,32+,33+,34+,35-,36+/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)OC[C@@]1([C@H]2C[C@H]2[C@]3(C1C[C@]45C(=C)C(=O)O[C@]46[C@H]3CC7=C8C6=C([C@@]5(C)C(=O)OC)C(=O)[C@@H]([C@]8([C@H]9[C@@H]7C9)C)O)C)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chloranthus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients