Massadine
PubChem CID: 10953212
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| Compound Synonyms | Massadine, CHEBI:73199, 4,5-dibromo-N-[[(1S,2S,3S,4R,5S,6R,10R,12S)-8,14-diamino-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,6-dihydroxy-11-oxa-7,9,13,15-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-8,13-dien-4-yl]methyl]-1H-pyrrole-2-carboxamide, 4,5-dibromo-N-(((1S,2S,3S,4R,5S,6R,10R,12S)-8,14-diamino-3-(((4,5-dibromo-1H-pyrrole-2-carbonyl)amino)methyl)-2,6-dihydroxy-11-oxa-7,9,13,15-tetrazatetracyclo(10.3.0.01,5.06,10)pentadeca-8,13-dien-4-yl)methyl)-1H-pyrrole-2-carboxamide, CHEMBL5267169, Q27140367 |
|---|---|
| Topological Polar Surface Area | 240.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 4,5-dibromo-N-[[(1S,2S,3S,4R,5S,6R,10R,12S)-8,14-diamino-3-[[(4,5-dibromo-1H-pyrrole-2-carbonyl)amino]methyl]-2,6-dihydroxy-11-oxa-7,9,13,15-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-8,13-dien-4-yl]methyl]-1H-pyrrole-2-carboxamide |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C22H24Br4N10O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MJHZRZBAUGHJOJ-RVJSRHHYSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -4.953 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.693 |
| Compound Name | Massadine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 827.862 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 823.866 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 828.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.552900804878049 |
| Inchi | InChI=1S/C22H24Br4N10O5/c23-7-1-9(31-13(7)25)15(38)29-3-5-6(4-30-16(39)10-2-8(24)14(26)32-10)12(37)21-11(5)22(40)18(34-20(28)36-22)41-17(21)33-19(27)35-21/h1-2,5-6,11-12,17-18,31-32,37,40H,3-4H2,(H,29,38)(H,30,39)(H3,27,33,35)(H3,28,34,36)/t5-,6-,11+,12+,17+,18-,21+,22-/m1/s1 |
| Smiles | C1=C(NC(=C1Br)Br)C(=O)NC[C@@H]2[C@H]([C@@H]([C@@]34[C@H]2[C@]5([C@H](N=C(N5)N)O[C@@H]3N=C(N4)N)O)O)CNC(=O)C6=CC(=C(N6)Br)Br |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Praecocissima (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Veratrum Californicum (Plant) Rel Props:Source_db:cmaup_ingredients