2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-8,22-dihydroxy-13-[(2R,3S)-3-hydroxybutan-2-yl]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide

• ChemBase ID: 127526
• Molecular Formular: C39H54N10O13S
• Molecular Mass: 902.97026
• Monoisotopic Mass: 902.35925284
• SMILES: CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H]2CS(=O)c3c(c4ccc(cc4[nH]3)O)C[C@@H](C(=O)NCC(=O)N1)NC(=O)[C@@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC2=O)CC(=O)N)O)[C@@H](C)[C@H](C)O
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)CNC(=O)[C@H]2NC(=O)[C@@H](NC(=O)[C@H]3N(C(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC1=O)CS(=O)c1c(C2)c2ccc(cc2[nH]1)O)CC(=O)N)C[C@@H](C3)O)[C@H]([C@@H](O)C)C)C
• InChI: InChI=1S/C39H54N10O13S/c1-5-16(2)31-36(59)42-12-29(54)43-26-15-63(62)38-22(21-7-6-19(51)8-23(21)46-38)10-24(33(56)41-13-30(55)47-31)44-37(60)32(17(3)18(4)50)48-35(58)27-9-20(52)14-49(27)39(61)25(11-28(40)53)45-34(26)57/h6-8,16-18,20,24-27,31-32,46,50-52H,5,9-15H2,1-4H3,(H2,40,53)(H,41,56)(H,42,59)(H,43,54)(H,44,60)(H,45,57)(H,47,55)(H,48,58)/t16-,17-,18-,20+,24-,25-,26-,27-,31-,32-,63?/m0/s1
• InChIKey: WVHGJJRMKGDTEC-ZUROAWGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-8,22-dihydroxy-13-[(2R,3S)-3-hydroxybutan-2-yl]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ^4-thia-3,6,12,15,25,29,32,35,38-nonaazapentacyclo[14.12.11.0^6,^1^0.0^1^8,^2^6.0^1^9,^2^4]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide
• IUPAC Traditional name: gamma-amanitin
• Synonyms: Gamma-Amanitin

Database IDs

• CAS Number: 21150-23-2
• PubChem SID: 162221845
• PubChem CID: 57472988; 26116
• Chemspider ID: 26234940
• Wikipedia Title: Gamma-Amanitin

CALCULATED PROPERTIES

• Acid pKa: 9.378368
• H Acceptors: 13
• H Donor: 12
• LogD (pH = 5.5): -6.614425
• LogD (pH = 7.4): -6.6187596
• Log P: -6.61437
• Molar Refractivity: 219.7632 cm^3
• Polarizability: 87.12302 Å^3
• Polar Surface Area: 360.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false