[(2R,8R,9S,10S,12R,13S,14S,16S,17S,19R,20S,21R,23Z)-5-(acetyloxymethyl)-16-hydroperoxy-9,21-dihydroxy-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-1(24),5-dien-9-yl]methyl (E)-2-methylbut-2-enoate
PubChem CID: 163084634
Connections displayed (default: 10).
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| Topological Polar Surface Area | 192.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1870.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(2R,8R,9S,10S,12R,13S,14S,16S,17S,19R,20S,21R,23Z)-5-(acetyloxymethyl)-16-hydroperoxy-9,21-dihydroxy-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-1(24),5-dien-9-yl]methyl (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C38H44O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LVPHJFOILPDRBN-PVTPHBDQSA-N |
| Fcsp3 | 0.6578947368421053 |
| Logs | -4.548 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.517 |
| Compound Name | [(2R,8R,9S,10S,12R,13S,14S,16S,17S,19R,20S,21R,23Z)-5-(acetyloxymethyl)-16-hydroperoxy-9,21-dihydroxy-23-(1-methoxy-1-oxopropan-2-ylidene)-13,20-dimethyl-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-1(24),5-dien-9-yl]methyl (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 708.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 708.278 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 708.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.015293400000003 |
| Inchi | InChI=1S/C38H44O13/c1-8-15(2)31(42)49-14-36(45)22-9-20(22)34(5)24(36)11-19-18(13-48-17(4)39)33(44)50-38(19)25(34)12-37(51-46)23-10-21(23)35(6)29(37)27(38)26(28(40)30(35)41)16(3)32(43)47-7/h8,20-25,30,41,45-46H,9-14H2,1-7H3/b15-8+,26-16-/t20-,21-,22+,23+,24-,25+,30+,34+,35+,36+,37+,38+/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)OC[C@@]1([C@H]2C[C@H]2[C@]3([C@H]1CC4=C(C(=O)O[C@]45[C@H]3C[C@@]6([C@H]7C[C@H]7[C@]8(C6=C5/C(=C(\C)/C(=O)OC)/C(=O)[C@@H]8O)C)OO)COC(=O)C)C)O |
| Nring | 8.0 |
| 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 Lepidium Apetalum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Momordica Dioica (Plant) Rel Props:Source_db:cmaup_ingredients