Segetalin G
PubChem CID: 10436647
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| Compound Synonyms | SEGETALIN G, (3S,6S,9S,12S)-9-(4-aminobutyl)-6-((4-hydroxyphenyl)methyl)-3-methyl-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone, (3S,6S,9S,12S)-9-(4-aminobutyl)-6-[(4-hydroxyphenyl)methyl]-3-methyl-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone, Cyclo(gly-ala-lys-tyr-val), CHEMBL387421, NSC787802, NSC-787802, Cyclo(glycyl-alanyl-lysyl-tyrosyl-valyl), 183735-03-7 |
|---|---|
| Topological Polar Surface Area | 192.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 813.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,6S,9S,12S)-9-(4-aminobutyl)-6-[(4-hydroxyphenyl)methyl]-3-methyl-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C25H38N6O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UGXIEHVKQAMBQN-QTWZMDIBSA-N |
| Fcsp3 | 0.56 |
| Logs | -2.86 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.063 |
| Compound Name | Segetalin G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.285 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.285 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 518.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9230130000000014 |
| Inchi | InChI=1S/C25H38N6O6/c1-14(2)21-25(37)29-18(6-4-5-11-26)23(35)30-19(12-16-7-9-17(32)10-8-16)24(36)28-15(3)22(34)27-13-20(33)31-21/h7-10,14-15,18-19,21,32H,4-6,11-13,26H2,1-3H3,(H,27,34)(H,28,36)(H,29,37)(H,30,35)(H,31,33)/t15-,18-,19-,21-/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)N1)CC2=CC=C(C=C2)O)CCCCN)C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vaccaria Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all