2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-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]acetic acid

• ChemBase ID: 126122
• Molecular Formular: C39H53N9O15S
• Molecular Mass: 919.95442
• Monoisotopic Mass: 919.33818304
• SMILES: O=C1NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H]2CS(=O)c3c(C[C@@H]1NC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@H]1N(C(=O)[C@@H](NC2=O)CC(=O)O)C[C@@H](C1)O)c1c([nH]3)cc(cc1)O)[C@@H](C)CC
• Canonical SMILES: OC[C@@H]([C@@H]([C@@H]1NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CS(=O)c3c(C[C@H](NC1=O)C(=O)NCC(=O)N[C@@H]([C@H](CC)C)C(=O)NCC(=O)N2)c1ccc(cc1[nH]3)O)O)C)O
• InChI: InChI=1S/C39H53N9O15S/c1-4-16(2)31-36(60)41-11-28(53)42-25-15-64(63)38-21(20-6-5-18(50)7-22(20)45-38)9-23(33(57)40-12-29(54)46-31)43-37(61)32(17(3)27(52)14-49)47-35(59)26-8-19(51)13-48(26)39(62)24(10-30(55)56)44-34(25)58/h5-7,16-17,19,23-27,31-32,45,49-52H,4,8-15H2,1-3H3,(H,40,57)(H,41,60)(H,42,53)(H,43,61)(H,44,58)(H,46,54)(H,47,59)(H,55,56)/t16-,17-,19+,23-,24-,25-,26-,27-,31-,32-,64?/m0/s1
• InChIKey: IEQCUEXVAPAFMQ-JAXJKTSHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-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]acetic acid
• IUPAC Traditional name: β-amanitin
• Synonyms: Beta-Amanitin

Database IDs

• CAS Number: 21150-22-1
• PubChem SID: 162220463
• PubChem CID: 57473114; 2276
• Chemspider ID: 26234939
• Wikipedia Title: Beta-Amanitin

CALCULATED PROPERTIES

• Acid pKa: 3.646986
• H Acceptors: 15
• H Donor: 13
• LogD (pH = 5.5): -8.704401
• LogD (pH = 7.4): -10.184677
• Log P: -6.854337
• Molar Refractivity: 219.4847 cm^3
• Polarizability: 87.1496 Å^3
• Polar Surface Area: 375.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false