Dichotomin J
PubChem CID: 44566559
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | DICHOTOMIN J, CHEMBL500232, Cyclo(gly-ile-phe-leu-tyr-ala) |
|---|---|
| Topological Polar Surface Area | 195.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S,6S,9S,12S,15S)-12-benzyl-15-[(2R)-butan-2-yl]-6-[(4-hydroxyphenyl)methyl]-3-methyl-9-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Is Pains | False |
| Molecular Formula | C35H48N6O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XSRPBBXFWVVZRV-UXLLXDSKSA-N |
| Fcsp3 | 0.4857142857142857 |
| Rotatable Bond Count | 8.0 |
| Compound Name | Dichotomin J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 664.358 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 664.358 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 664.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.083784800000001 |
| Inchi | InChI=1S/C35H48N6O7/c1-6-21(4)30-35(48)40-28(17-23-10-8-7-9-11-23)34(47)38-26(16-20(2)3)33(46)39-27(18-24-12-14-25(42)15-13-24)32(45)37-22(5)31(44)36-19-29(43)41-30/h7-15,20-22,26-28,30,42H,6,16-19H2,1-5H3,(H,36,44)(H,37,45)(H,38,47)(H,39,46)(H,40,48)(H,41,43)/t21-,22+,26+,27+,28+,30+/m1/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)NCC(=O)N1)C)CC2=CC=C(C=C2)O)CC(C)C)CC3=CC=CC=C3 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stellaria Dichotoma (Plant) Rel Props:Source_db:cmaup_ingredients