2-[28-(2,3-dihydroxy-2-methylpropyl)-18-hydroxy-23-methyl-15,21,24,26,29,32,35-heptaoxo-31-(propan-2-yl)-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraen-34-yl]-2-hydroxyacetic acid

• ChemBase ID: 133216
• Molecular Formular: C37H50N8O13S
• Molecular Mass: 846.9037
• Monoisotopic Mass: 846.3218047
• SMILES: CC1C(=O)NC2Cc3c4ccccc4[nH]c3SCC(C(=O)N3CC(CC3C(=O)N1)O)NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(C)(CO)O)C(C)C)C(C(=O)O)O
• Canonical SMILES: OCC(CC1NC(=O)C2NC(=O)C(C)NC(=O)C3CC(CN3C(=O)C(CSc3c(C2)c2ccccc2[nH]3)NC(=O)C(NC(=O)C(NC1=O)C(C)C)C(C(=O)O)O)O)(O)C
• InChI: InChI=1S/C37H50N8O13S/c1-15(2)25-32(53)44-26(27(48)36(56)57)33(54)41-23-13-59-34-19(18-7-5-6-8-20(18)42-34)10-21(29(50)40-22(30(51)43-25)11-37(4,58)14-46)39-28(49)16(3)38-31(52)24-9-17(47)12-45(24)35(23)55/h5-8,15-17,21-27,42,46-48,58H,9-14H2,1-4H3,(H,38,52)(H,39,49)(H,40,50)(H,41,54)(H,43,51)(H,44,53)(H,56,57)
• InChIKey: KUBDTFZQCYLLGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[28-(2,3-dihydroxy-2-methylpropyl)-18-hydroxy-23-methyl-15,21,24,26,29,32,35-heptaoxo-31-(propan-2-yl)-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0^3,^1^1.0^4,^9.0^1^6,^2^0]hexatriaconta-3(11),4,6,8-tetraen-34-yl]-2-hydroxyacetic acid
• IUPAC Traditional name: [28-(2,3-dihydroxy-2-methylpropyl)-18-hydroxy-31-isopropyl-23-methyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,25,27,30,33,36-octaazapentacyclo[12.11.11.0^3,^1^1.0^4,^9.0^1^6,^2^0]hexatriaconta-3(11),4,6,8-tetraen-34-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 from Amanita phalloides

Database IDs

• CAS Number: 26645-35-2
• MDL Number: MFCD00063359
• PubChem SID: 162227493; 24898913
• PubChem CID: 3034055

CALCULATED PROPERTIES

• Acid pKa: 3.389233
• H Acceptors: 13
• H Donor: 12
• LogD (pH = 5.5): -6.8501463
• LogD (pH = 7.4): -8.158679
• Log P: -4.7522707
• Molar Refractivity: 204.6711 cm^3
• Polarizability: 81.59541 Å^3
• Polar Surface Area: 328.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: GT8943000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 26/27/28
• Safety Statements: 22-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330
• GHS Precautionary statements: P260-P264-P280-P284-P302 + P350-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Purity: ≥85%