11,19-Dideoxyfistularin-3
PubChem CID: 44587506
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| Compound Synonyms | 11,19-dideoxyfistularin-3, (5S,6R)-7,9-dibromo-N-(3-(2,6-dibromo-4-(2-(((5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro(4.5)deca-2,7,9-triene-3-carbonyl)amino)ethyl)phenoxy)propyl)-6-hydroxy-8-methoxy-1-oxa-2-azaspiro(4.5)deca-2,7,9-triene-3-carboxamide, (5S,6R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]ethyl]phenoxy]propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide, CHEMBL509471, 179523-38-7 |
|---|---|
| Topological Polar Surface Area | 170.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1540.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (5S,6R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]ethyl]phenoxy]propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C31H30Br6N4O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SYYVXQOWLOEXDU-TUXGATLDSA-N |
| Fcsp3 | 0.4193548387096774 |
| Logs | -4.516 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.283 |
| Compound Name | 11,19-Dideoxyfistularin-3 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1081.71 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1075.71 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 1082.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.189248799999998 |
| Inchi | InChI=1S/C31H30Br6N4O9/c1-46-24-17(34)10-30(26(42)21(24)36)12-19(40-49-30)28(44)38-5-3-7-48-23-15(32)8-14(9-16(23)33)4-6-39-29(45)20-13-31(50-41-20)11-18(35)25(47-2)22(37)27(31)43/h8-11,26-27,42-43H,3-7,12-13H2,1-2H3,(H,38,44)(H,39,45)/t26-,27-,30+,31+/m0/s1 |
| Smiles | COC1=C([C@@H]([C@]2(CC(=NO2)C(=O)NCCCOC3=C(C=C(C=C3Br)CCNC(=O)C4=NO[C@@]5(C4)C=C(C(=C([C@@H]5O)Br)OC)Br)Br)C=C1Br)O)Br |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lepidium Draba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Wrightia Javanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all