Segetalin H
PubChem CID: 10054463
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| Compound Synonyms | SEGETALIN H, 2-(3-((2S,5S,8S,14S)-5-benzyl-8-(hydroxymethyl)-14-((4-hydroxyphenyl)methyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl)propyl)guanidine, 2-[3-[(2S,5S,8S,14S)-5-benzyl-8-(hydroxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine, Cyclo(gly-phe-ser-tyr-arg), CHEMBL384334, NSC787803, NSC-787803, Cyclo(glycyl-phenylalanyl-seryl-tyrosyl-arginyl), 183735-05-9 |
|---|---|
| Topological Polar Surface Area | 250.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-[3-[(2S,5S,8S,14S)-5-benzyl-8-(hydroxymethyl)-14-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C29H38N8O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MFTFAHIWRYRALU-MLCQCVOFSA-N |
| Fcsp3 | 0.3793103448275862 |
| Logs | -2.622 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.352 |
| Compound Name | Segetalin H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.286 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.286 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 610.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.087784581818185 |
| Inchi | InChI=1S/C29H38N8O7/c30-29(31)32-12-4-7-20-26(42)36-22(13-17-5-2-1-3-6-17)28(44)37-23(16-38)25(41)33-15-24(40)34-21(27(43)35-20)14-18-8-10-19(39)11-9-18/h1-3,5-6,8-11,20-23,38-39H,4,7,12-16H2,(H,33,41)(H,34,40)(H,35,43)(H,36,42)(H,37,44)(H4,30,31,32)/t20-,21-,22-,23-/m0/s1 |
| Smiles | C1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CO)CC2=CC=CC=C2)CCCN=C(N)N)CC3=CC=C(C=C3)O |
| Nring | 3.0 |
| 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