2-[29-(2,3-dihydroxy-2-methylpropyl)-19-hydroxy-24-methyl-16,22,25,27,30,33,36-heptaoxo-32-(propan-2-yl)-12-thia-10,15,17,23,26,28,31,34-octaazapentacyclo[12.12.10.0^{3,11}.0^{4,9}.0^{17,21}]hexatriaconta-3(11),4,6,8-tetraen-35-yl]-2-hydroxyacetic acid

• ChemBase ID: 104489
• Molecular Formular: C37H50N8O13S
• Molecular Mass: 846.9037
• Monoisotopic Mass: 846.3218047
• SMILES: CC(C)C1NC(=O)C(CC(C)(O)CO)NC(=O)C2Cc3c([nH]c4c3cccc4)SCC(NC(=O)N3CC(O)CC3C(=O)NC(C)C(=O)N2)C(=O)C(NC1=O)C(O)C(=O)O
• Canonical SMILES: OCC(CC1NC(=O)C2NC(=O)C(C)NC(=O)C3CC(CN3C(=O)NC(C(=O)C(NC(=O)C(NC1=O)C(C)C)C(C(=O)O)O)CSc1c(C2)c2ccccc2[nH]1)O)(O)C
• InChI: InChI=1S/C37H50N8O13S/c1-15(2)25-33(54)44-26(28(49)35(55)56)27(48)23-13-59-34-19(18-7-5-6-8-20(18)41-34)10-21(30(51)40-22(31(52)43-25)11-37(4,58)14-46)39-29(50)16(3)38-32(53)24-9-17(47)12-45(24)36(57)42-23/h5-8,15-17,21-26,28,41,46-47,49,58H,9-14H2,1-4H3,(H,38,53)(H,39,50)(H,40,51)(H,42,57)(H,43,52)(H,44,54)(H,55,56)
• InChIKey: BYPSVXOZIRQBFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[29-(2,3-dihydroxy-2-methylpropyl)-19-hydroxy-24-methyl-16,22,25,27,30,33,36-heptaoxo-32-(propan-2-yl)-12-thia-10,15,17,23,26,28,31,34-octaazapentacyclo[12.12.10.0^{3,11}.0^{4,9}.0^{17,21}]hexatriaconta-3(11),4,6,8-tetraen-35-yl]-2-hydroxyacetic acid
• IUPAC Traditional name: [29-(2,3-dihydroxy-2-methylpropyl)-19-hydroxy-32-isopropyl-24-methyl-16,22,25,27,30,33,36-heptaoxo-12-thia-10,15,17,23,26,28,31,34-octaazapentacyclo[12.12.10.0^{3,11}.0^{4,9}.0^{17,21}]hexatriaconta-3(11),4,6,8-tetraen-35-yl](hydroxy)acetic acid
• Synonyms: Cyclo[Ala-2-Mercapto-Trp-4,5-Dihydroxy-Leu-Val-erythro-3-Hydroxy-D-Asp-Cys-cis-4-Hydroxy-Pro]; PHALLACIDIN

Database IDs

• CAS Number: 26645-35-2
• PubChem SID: 162091565
• PubChem CID: 44134886

CALCULATED PROPERTIES

• Acid pKa: 3.5126126
• H Acceptors: 13
• H Donor: 12
• LogD (pH = 5.5): -5.9288006
• LogD (pH = 7.4): -7.3213983
• Log P: -3.9492478
• Molar Refractivity: 205.0767 cm^3
• Polarizability: 81.595406 Å^3
• Polar Surface Area: 328.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: GT8943000

Product Information

• Purity: >90%

DETAILS

MP Biomedicals - 02156125

From Amanita phalloides
Purity: >90%