lumutinine B
PubChem CID: 56926390
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| Compound Synonyms | lumutinine B, CHEBI:69145, Q27137484 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 61.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | DNJGHPRRCVYEAK-USFITAIASA-N |
| Fcsp3 | 0.5476190476190477 |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 50.0 |
| Compound Name | lumutinine B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 672.368 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 672.368 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1440.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 672.9 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 1-[(1S,2R,5S,13S,14R,19R,21S,27S,28R,30S)-5,23,32,41,42-pentamethyl-4,6,16-trioxa-23,32,41,42-tetrazaundecacyclo[28.10.1.113,21.02,28.05,27.07,25.010,24.011,22.014,19.031,39.033,38]dotetraconta-7(25),8,10(24),11(22),17,31(39),33,35,37-nonaen-18-yl]ethanone |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -7.255094 |
| Inchi | InChI=1S/C42H48N4O4/c1-21(47)29-18-48-19-30-24(29)14-36-41-27(17-34(30)43(36)3)23-11-12-38-28(39(23)46(41)6)13-32-25-15-37-40-26(22-9-7-8-10-33(22)45(40)5)16-35(44(37)4)31(25)20-49-42(32,2)50-38/h7-12,18,24-25,30-32,34-37H,13-17,19-20H2,1-6H3/t24-,25+,30+,31+,32-,34-,35-,36-,37-,42-/m0/s1 |
| Smiles | CC(=O)C1=COC[C@@H]2[C@H]1C[C@H]3C4=C(C[C@@H]2N3C)C5=C(N4C)C6=C(C=C5)O[C@]7([C@@H](C6)[C@@H]8C[C@H]9C1=C(C[C@@H]([C@@H]8CO7)N9C)C2=CC=CC=C2N1C)C |
| Xlogp | 4.8 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C42H48N4O4 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients