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CAS | 129033-04-1 |
Structure | |
Description | Cyclotheonamide A is a serine protease inhibitor (cyclic polypeptide), which can be obtained from marine sponges of the genus Theonella. |
Synonyms | Cyclo[(2S)-2-(formylamino)-β-alanyl-L-prolyl-(3S)-3-amino-6-[(aminoiminomethyl)amino]-2-oxohexanoyl-D-phenylalanyl-(2E,4S)-4-amino-5-(4-hydroxyphenyl)-2-pentenoyl] |
IUPAC Name | N-[(3S,7E,9S,12R,16S,19S)-12-Benzyl-16-[3-(diaminomethylideneamino)propyl]-9-[(4-hydroxyphenyl)methyl]-2,6,11,14,15,18-hexaoxo-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]formamide |
Molecular Weight | 731.8 |
Canonical SMILES | C1CC2C(=O)NC(C(=O)C(=O)NC(C(=O)NC(C=CC(=O)NCC(C(=O)N2C1)NC=O)CC3=CC=C(C=C3)O)CC4=CC=CC=C4)CCCN=C(N)N |
InChI | InChI=1S/C36H45N9O8/c37-36(38)39-16-4-8-26-31(49)34(52)44-27(19-22-6-2-1-3-7-22)32(50)42-24(18-23-10-13-25(47)14-11-23)12-15-30(48)40-20-28(41-21-46)35(53)45-17-5-9-29(45)33(51)43-26/h1-3,6-7,10-15,21,24,26-29,47H,4-5,8-9,16-20H2,(H,40,48)(H,41,46)(H,42,50)(H,43,51)(H,44,52)(H4,37,38,39)/b15-12+/t24-,26+,27-,28+,29+/m1/s1 |
InChI Key | CDWXSPKJKIUEQF-BIXWYCRZSA-N |
Purity | 95%+ |
Complexity | 1370 |
Covalently-Bonded Unit Count | 1 |
Defined Atom Stereocenter Count | 5 |
Exact Mass | 731.33910943 |
Heavy Atom Count | 53 |
Isomeric SMILES | C1C[C@H]2C(=O)N[C@H](C(=O)C(=O)N[C@@H](C(=O)N[C@H](/C=C/C(=O)NC[C@@H](C(=O)N2C1)NC=O)CC3=CC=C(C=C3)O)CC4=CC=CC=C4)CCCN=C(N)N |
Monoisotopic Mass | 731.33910943 |
Physical State | Powder |
Storage Conditions | Powder: -20°C for 3 years In solvent: -80°C for 2 years |
Topological Polar Surface Area | 268 Ų |
For Research Use Only. Not for use in diagnostic or therapeutic procedures.