lumutinine A
PubChem CID: 56926298
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| Compound Synonyms | lumutinine A, CHEBI:69144, Q27137483 |
|---|---|
| Topological Polar Surface Area | 61.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1440.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 1-[(1S,2R,5S,12S,14R,19R,20S,27S,28R,30S)-5,10,32,41,42-pentamethyl-4,6,17-trioxa-10,32,41,42-tetrazaundecacyclo[28.10.1.112,20.02,28.05,27.07,25.09,23.011,22.014,19.031,39.033,38]dotetraconta-7,9(23),11(22),15,24,31(39),33,35,37-nonaen-15-yl]ethanone |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Is Pains | True |
| Molecular Formula | C42H48N4O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YDYVUBYOCQJUBQ-LMLFJIIXSA-N |
| Fcsp3 | 0.5476190476190477 |
| Rotatable Bond Count | 1.0 |
| Compound Name | lumutinine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 672.368 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 672.368 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 672.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.255094 |
| Inchi | InChI=1S/C42H48N4O4/c1-21(47)29-18-48-19-30-24(29)13-37-41-28(16-34(30)43(37)3)26-11-22-12-32-25-14-38-40-27(23-9-7-8-10-33(23)45(40)5)15-35(44(38)4)31(25)20-49-42(32,2)50-39(22)17-36(26)46(41)6/h7-11,17-18,24-25,30-32,34-35,37-38H,12-16,19-20H2,1-6H3/t24-,25+,30+,31+,32-,34-,35-,37-,38-,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)C=C6C(=C5)C[C@H]7[C@@H]8C[C@H]9C1=C(C[C@@H]([C@@H]8CO[C@]7(O6)C)N9C)C2=CC=CC=C2N1C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients