Segetalin C
PubChem CID: 10327838
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| Compound Synonyms | SEGETALIN C, SCHEMBL149059, CHEMBL378323, HY-N13127 |
|---|---|
| Topological Polar Surface Area | 224.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S,6S,9S,12S,15S,21S)-3,9-dibenzyl-12-(1H-imidazol-5-ylmethyl)-6-methyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Is Pains | False |
| Molecular Formula | C40H51N9O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XROZPEWVOVZNTE-YXKTVTGNSA-N |
| Fcsp3 | 0.45 |
| Rotatable Bond Count | 8.0 |
| Compound Name | Segetalin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 769.391 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 769.391 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 769.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.050547657142857 |
| Inchi | InChI=1S/C40H51N9O7/c1-24(2)17-29-37(53)47-31(20-28-21-41-23-43-28)38(54)46-30(18-26-11-6-4-7-12-26)36(52)44-25(3)35(51)48-32(19-27-13-8-5-9-14-27)40(56)49-16-10-15-33(49)39(55)42-22-34(50)45-29/h4-9,11-14,21,23-25,29-33H,10,15-20,22H2,1-3H3,(H,41,43)(H,42,55)(H,44,52)(H,45,50)(H,46,54)(H,47,53)(H,48,51)/t25-,29-,30-,31-,32-,33-/m0/s1 |
| Smiles | C[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC3=CC=CC=C3)CC4=CN=CN4)CC(C)C)CC5=CC=CC=C5 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vaccaria Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients