(5R,6S)-7,9-dibromo-N-[(2R)-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]-2-hydroxypropyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
PubChem CID: 162931900
Connections displayed (default: 10).
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| Topological Polar Surface Area | 210.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1610.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (5R,6S)-7,9-dibromo-N-[(2R)-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]-2-hydroxypropyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C31H30Br6N4O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TURTULDFIIAPTC-GPGNZJCNSA-N |
| Fcsp3 | 0.4193548387096774 |
| Logs | -3.471 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.543 |
| Compound Name | (5R,6S)-7,9-dibromo-N-[(2R)-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]-2-hydroxypropyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1113.69 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1107.7 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 1114.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.073821015384614 |
| Inchi | InChI=1S/C31H30Br6N4O11/c1-48-24-16(34)5-30(26(44)21(24)36)7-18(40-51-30)28(46)38-9-13(42)11-50-23-14(32)3-12(4-15(23)33)20(43)10-39-29(47)19-8-31(52-41-19)6-17(35)25(49-2)22(37)27(31)45/h3-6,13,20,26-27,42-45H,7-11H2,1-2H3,(H,38,46)(H,39,47)/t13-,20+,26-,27-,30+,31+/m1/s1 |
| Smiles | COC1=C([C@H]([C@@]2(CC(=NO2)C(=O)NC[C@H](COC3=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)O)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