Duanbanhuain A
PubChem CID: 56949820
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| Compound Synonyms | Duanbanhuain A, CHEMBL1923290 |
|---|---|
| Topological Polar Surface Area | 276.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1620.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,9S,12S,15S,18S,21S,24S,27S)-18-benzyl-24-[(2S)-butan-2-yl]-12,21-bis(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-15-methyl-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontane-2,8,11,14,17,20,23,26-octone |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Is Pains | False |
| Molecular Formula | C43H58N8O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PEXIJMGHFRTXGH-GIBVOHFOSA-N |
| Fcsp3 | 0.5348837209302325 |
| Rotatable Bond Count | 8.0 |
| Compound Name | Duanbanhuain A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 862.423 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 862.423 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 863.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.124114206451613 |
| Inchi | InChI=1S/C43H58N8O11/c1-4-24(2)35-41(60)48-32(23-53)38(57)45-29(20-26-10-6-5-7-11-26)37(56)44-25(3)36(55)47-31(22-52)39(58)46-30(21-27-14-16-28(54)17-15-27)42(61)51-19-9-13-34(51)43(62)50-18-8-12-33(50)40(59)49-35/h5-7,10-11,14-17,24-25,29-35,52-54H,4,8-9,12-13,18-23H2,1-3H3,(H,44,56)(H,45,57)(H,46,58)(H,47,55)(H,48,60)(H,49,59)/t24-,25-,29-,30-,31-,32-,33-,34-,35-/m0/s1 |
| Smiles | CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N1)CC4=CC=C(C=C4)O)CO)C)CC5=CC=CC=C5)CO |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brachystemma Calycinum (Plant) Rel Props:Source_db:cmaup_ingredients