Sarcandrolide E
PubChem CID: 44627500
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Sarcandrolide E, 1207185-06-5, CHEMBL1077075, DTXSID901316986 |
|---|---|
| Topological Polar Surface Area | 183.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1850.0 |
| 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)-9,16,21-trihydroxy-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 |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Is Pains | False |
| Molecular Formula | C38H44O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JXHOOGQINSPTID-PVTPHBDQSA-N |
| Fcsp3 | 0.6578947368421053 |
| Rotatable Bond Count | 9.0 |
| Compound Name | Sarcandrolide E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 692.283 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 692.283 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 692.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.950599600000003 |
| Inchi | InChI=1S/C38H44O12/c1-8-15(2)31(42)49-14-37(46)23-9-20(23)34(5)24(37)11-19-18(13-48-17(4)39)33(44)50-38(19)25(34)12-36(45)22-10-21(22)35(6)29(36)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)O)COC(=O)C)C)O |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chloranthus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sarcandra Glabra (Plant) Rel Props:Source_db:cmaup_ingredients