Songaricalarin C
PubChem CID: 71658514
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Songaricalarin C, ((1E,3S,3aS,4S,5R,6R,7S,7aR)-4-(chloromethyl)-1-ethylidene-4-hydroxy-3,6-bis(2-methylbutanoyloxy)-7-((2S)-2-methyloxiran-2-yl)-2-oxo-3,3a,5,6,7,7a-hexahydroinden-5-yl) (E)-3-methylpent-2-enoate, [(1E,3S,3aS,4S,5R,6R,7S,7aR)-4-(chloromethyl)-1-ethylidene-4-hydroxy-3,6-bis(2-methylbutanoyloxy)-7-[(2S)-2-methyloxiran-2-yl]-2-oxo-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-2-enoate, CHEMBL2334363 |
|---|---|
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1E,3S,3aS,4S,5R,6R,7S,7aR)-4-(chloromethyl)-1-ethylidene-4-hydroxy-3,6-bis(2-methylbutanoyloxy)-7-[(2S)-2-methyloxiran-2-yl]-2-oxo-3,3a,5,6,7,7a-hexahydroinden-5-yl] (E)-3-methylpent-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C31H45ClO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IUPCAKPGHKSLTM-IDZHRBHZSA-N |
| Fcsp3 | 0.7419354838709677 |
| Logs | -3.845 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.536 |
| Compound Name | Songaricalarin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 596.275 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 596.275 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 597.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.894299000000001 |
| Inchi | InChI=1S/C31H45ClO9/c1-9-16(5)13-20(33)39-27-26(41-29(36)18(7)11-3)22(30(8)15-38-30)21-19(12-4)24(34)25(23(21)31(27,37)14-32)40-28(35)17(6)10-2/h12-13,17-18,21-23,25-27,37H,9-11,14-15H2,1-8H3/b16-13+,19-12+/t17?,18?,21-,22-,23-,25-,26+,27+,30+,31-/m0/s1 |
| Smiles | CCC(C)C(=O)O[C@@H]1[C@H]([C@H]\2[C@@H]([C@@H](C(=O)/C2=C/C)OC(=O)C(C)CC)[C@]([C@@H]1OC(=O)/C=C(\C)/CC)(CCl)O)[C@]3(CO3)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Songarica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all