(5R,6S)-7,9-dibromo-N-[3-[2,6-dibromo-4-[(1R)-2-[[(5R,6S)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]-1-hydroxyethyl]phenoxy]propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
PubChem CID: 162965982
Connections displayed (default: 10).
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| Topological Polar Surface Area | 190.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (5R,6S)-7,9-dibromo-N-[3-[2,6-dibromo-4-[(1R)-2-[[(5R,6S)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]-1-hydroxyethyl]phenoxy]propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C31H30Br6N4O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KBSNOPQUQMZRHZ-CLBLNMCBSA-N |
| Fcsp3 | 0.4193548387096774 |
| Logs | -3.738 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.016 |
| Compound Name | (5R,6S)-7,9-dibromo-N-[3-[2,6-dibromo-4-[(1R)-2-[[(5R,6S)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]-1-hydroxyethyl]phenoxy]propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1097.7 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1091.71 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 1098.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.587401423529412 |
| Inchi | InChI=1S/C31H30Br6N4O10/c1-47-24-16(34)8-30(26(43)21(24)36)10-18(40-50-30)28(45)38-4-3-5-49-23-14(32)6-13(7-15(23)33)20(42)12-39-29(46)19-11-31(51-41-19)9-17(35)25(48-2)22(37)27(31)44/h6-9,20,26-27,42-44H,3-5,10-12H2,1-2H3,(H,38,45)(H,39,46)/t20-,26+,27+,30-,31-/m0/s1 |
| Smiles | COC1=C([C@H]([C@@]2(CC(=NO2)C(=O)NCCCOC3=C(C=C(C=C3Br)[C@H](CNC(=O)C4=NO[C@]5(C4)C=C(C(=C([C@H]5O)Br)OC)Br)O)Br)C=C1Br)O)Br |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Arboreum (Plant) Rel Props:Source_db:cmaup_ingredients