(5S,6R)-7,9-dibromo-N-[(3R)-4-[[(5R,10R)-7,9-dibromo-10-hydroxy-8-methoxy-2-azaspiro[4.5]deca-2,6,8-triene-3-carbonyl]amino]-3-hydroxy-2-oxobutyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
PubChem CID: 163032543
Connections displayed (default: 10).
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| Topological Polar Surface Area | 188.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (5S,6R)-7,9-dibromo-N-[(3R)-4-[[(5R,10R)-7,9-dibromo-10-hydroxy-8-methoxy-2-azaspiro[4.5]deca-2,6,8-triene-3-carbonyl]amino]-3-hydroxy-2-oxobutyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C25H26Br4N4O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ALSZLMBGOWGELL-IKMSSBETSA-N |
| Fcsp3 | 0.48 |
| Logs | -3.89 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.338 |
| Compound Name | (5S,6R)-7,9-dibromo-N-[(3R)-4-[[(5R,10R)-7,9-dibromo-10-hydroxy-8-methoxy-2-azaspiro[4.5]deca-2,6,8-triene-3-carbonyl]amino]-3-hydroxy-2-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 | 845.839 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 841.843 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 846.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.944131600000002 |
| Inchi | InChI=1S/C25H26Br4N4O9/c1-40-18-10(26)3-24(20(36)16(18)28)5-12(32-9-24)22(38)30-7-14(34)15(35)8-31-23(39)13-6-25(42-33-13)4-11(27)19(41-2)17(29)21(25)37/h3-4,14,20-21,34,36-37H,5-9H2,1-2H3,(H,30,38)(H,31,39)/t14-,20+,21+,24+,25-/m1/s1 |
| Smiles | COC1=C([C@@H]([C@]2(CC(=NC2)C(=O)NC[C@H](C(=O)CNC(=O)C3=NO[C@@]4(C3)C=C(C(=C([C@@H]4O)Br)OC)Br)O)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 - 3. Outgoing r'ship
FOUND_INto/from Wrightia Javanica (Plant) Rel Props:Source_db:cmaup_ingredients