Brachystemin H
PubChem CID: 53360935
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| Compound Synonyms | Brachystemin H, CHEBI:69766, Q27138108 |
|---|---|
| Topological Polar Surface Area | 274.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1760.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 2-[(3S,6S,9S,15S,21S,24S,27S)-24-benzyl-21-[(2S)-butan-2-yl]-6-(1H-indol-3-ylmethyl)-15-methyl-2,5,8,14,17,20,23,26-octaoxo-1,4,7,13,16,19,22,25-octazatricyclo[25.3.0.09,13]triacontan-3-yl]acetamide |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C45H58N10O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IHTGVVXTXBFTBZ-GZLFKYFISA-N |
| Fcsp3 | 0.4888888888888889 |
| Logs | -2.96 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.687 |
| Compound Name | Brachystemin H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 882.439 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 882.439 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 883.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.4675615 |
| Inchi | InChI=1S/C45H58N10O9/c1-4-25(2)38-43(62)48-24-37(57)49-26(3)44(63)54-18-10-16-34(54)41(60)51-32(21-28-23-47-30-15-9-8-14-29(28)30)39(58)52-33(22-36(46)56)45(64)55-19-11-17-35(55)42(61)50-31(40(59)53-38)20-27-12-6-5-7-13-27/h5-9,12-15,23,25-26,31-35,38,47H,4,10-11,16-22,24H2,1-3H3,(H2,46,56)(H,48,62)(H,49,57)(H,50,61)(H,51,60)(H,52,58)(H,53,59)/t25-,26-,31-,32-,33-,34-,35-,38-/m0/s1 |
| Smiles | CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N1)CC4=CC=CC=C4)CC(=O)N)CC5=CNC6=CC=CC=C65)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brachystemma Calycinum (Plant) Rel Props:Source_db:cmaup_ingredients