(5S,6R)-7,9-dibromo-N-[4-[[(5R,10R)-7,9-dibromo-10-hydroxy-8-methoxy-2-azaspiro[4.5]deca-2,6,8-triene-3-carbonyl]amino]-3-oxobutyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
PubChem CID: 162893198
Connections displayed (default: 10).
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| Topological Polar Surface Area | 168.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (5S,6R)-7,9-dibromo-N-[4-[[(5R,10R)-7,9-dibromo-10-hydroxy-8-methoxy-2-azaspiro[4.5]deca-2,6,8-triene-3-carbonyl]amino]-3-oxobutyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C25H26Br4N4O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WHMSDQSUQQPCBG-WIHVIGOGSA-N |
| Fcsp3 | 0.48 |
| Logs | -3.338 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.71 |
| Compound Name | (5S,6R)-7,9-dibromo-N-[4-[[(5R,10R)-7,9-dibromo-10-hydroxy-8-methoxy-2-azaspiro[4.5]deca-2,6,8-triene-3-carbonyl]amino]-3-oxobutyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 829.844 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 825.848 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 830.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.191437800000002 |
| Inchi | InChI=1S/C25H26Br4N4O8/c1-39-18-12(26)5-24(20(35)16(18)28)7-14(32-10-24)22(37)31-9-11(34)3-4-30-23(38)15-8-25(41-33-15)6-13(27)19(40-2)17(29)21(25)36/h5-6,20-21,35-36H,3-4,7-10H2,1-2H3,(H,30,38)(H,31,37)/t20-,21-,24-,25+/m0/s1 |
| Smiles | COC1=C([C@@H]([C@]2(CC(=NC2)C(=O)NCC(=O)CCNC(=O)C3=NO[C@@]4(C3)C=C(C(=C([C@@H]4O)Br)OC)Br)C=C1Br)O)Br |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lepidium Draba (Plant) Rel Props:Source_db:cmaup_ingredients