Murramarin A
PubChem CID: 11613965
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| Compound Synonyms | Murramarin A, [1-[(2S,5S)-7'-methoxy-5-[(7-methoxy-2-oxochromen-8-yl)methyl]-4,4-dimethylspiro[1,3-dioxolane-2,2'-chromene]-8'-yl]-3-methyl-2-oxobutyl] acetate |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [1-[(2S,5S)-7'-methoxy-5-[(7-methoxy-2-oxochromen-8-yl)methyl]-4,4-dimethylspiro[1,3-dioxolane-2,2'-chromene]-8'-yl]-3-methyl-2-oxobutyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C32H34O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LFCPZZTYFCUDCA-FVLSOTBQSA-N |
| Fcsp3 | 0.40625 |
| Logs | -3.873 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.773 |
| Compound Name | Murramarin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 578.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 578.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 578.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.225811561904763 |
| Inchi | InChI=1S/C32H34O10/c1-17(2)27(35)30(38-18(3)33)26-23(37-7)12-9-20-14-15-32(41-29(20)26)40-24(31(4,5)42-32)16-21-22(36-6)11-8-19-10-13-25(34)39-28(19)21/h8-15,17,24,30H,16H2,1-7H3/t24-,30?,32-/m0/s1 |
| Smiles | CC(C)C(=O)C(C1=C(C=CC2=C1O[C@]3(C=C2)O[C@H](C(O3)(C)C)CC4=C(C=CC5=C4OC(=O)C=C5)OC)OC)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Exotica (Plant) Rel Props:Source_db:cmaup_ingredients