Brachystemin G
PubChem CID: 53360934
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| Compound Synonyms | Brachystemin G, CHEBI:69765, Q27138107 |
|---|---|
| Topological Polar Surface Area | 271.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,9S,12S,15S,18S,24S,27S)-18-benzyl-12,15-bis[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-24-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 | 1.4 |
| Is Pains | False |
| Molecular Formula | C43H55N9O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JGNCXUUTDZRSDW-HPAXBWHASA-N |
| Fcsp3 | 0.4883720930232558 |
| Rotatable Bond Count | 6.0 |
| Compound Name | Brachystemin G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 857.407 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 857.407 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 858.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.792921458064518 |
| Inchi | InChI=1S/C43H55N9O10/c1-23-37(56)45-22-34(55)47-30(19-26-11-5-4-6-12-26)38(57)49-36(25(3)54)41(60)50-35(24(2)53)40(59)48-31(20-27-21-44-29-14-8-7-13-28(27)29)42(61)52-18-10-16-33(52)43(62)51-17-9-15-32(51)39(58)46-23/h4-8,11-14,21,23-25,30-33,35-36,44,53-54H,9-10,15-20,22H2,1-3H3,(H,45,56)(H,46,58)(H,47,55)(H,48,59)(H,49,57)(H,50,60)/t23-,24+,25+,30-,31-,32-,33-,35-,36-/m0/s1 |
| Smiles | C[C@H]1C(=O)NCC(=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=CNC5=CC=CC=C54)[C@@H](C)O)[C@@H](C)O)CC6=CC=CC=C6 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brachystemma Calycinum (Plant) Rel Props:Source_db:cmaup_ingredients