(29S)-5,16,21,32,33-pentabromo-4,20,29-trihydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),30,33,36-dodecaene-11,26-dione
PubChem CID: 162987872
Connections displayed (default: 10).
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| Topological Polar Surface Area | 203.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (29S)-5,16,21,32,33-pentabromo-4,20,29-trihydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),30,33,36-dodecaene-11,26-dione |
| Prediction Hob | 0.0 |
| Xlogp | 8.4 |
| Molecular Formula | C34H27Br5N4O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YUJCERKJBSZPJE-AREMUKBSSA-N |
| Fcsp3 | 0.1764705882352941 |
| Logs | -4.074 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.704 |
| Compound Name | (29S)-5,16,21,32,33-pentabromo-4,20,29-trihydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),30,33,36-dodecaene-11,26-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1033.77 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1029.77 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 1035.099 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -11.897638261538464 |
| Inchi | InChI=1S/C34H27Br5N4O9/c35-19-5-15-1-2-27(19)51-28-11-17(7-21(37)30(28)45)9-25(43-50)34(48)41-14-26(44)18-12-22(38)32(23(39)13-18)52-29-10-16(6-20(36)31(29)46)3-4-40-33(47)24(8-15)42-49/h1-2,5-7,10-13,26,44-46,49-50H,3-4,8-9,14H2,(H,40,47)(H,41,48)/t26-/m1/s1 |
| Smiles | C1CNC(=O)C(=NO)CC2=CC(=C(C=C2)OC3=C(C(=CC(=C3)CC(=NO)C(=O)NC[C@H](C4=CC(=C(C(=C4)Br)OC5=C(C(=CC1=C5)Br)O)Br)O)Br)O)Br |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lobelia Hassleri (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Schefflera Heptaphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Tribulus Terrestris (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Zanthoxylum Brachyacanthum (Plant) Rel Props:Source_db:cmaup_ingredients