13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[(prop-2-en-1-yl)amino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate

• ChemBase ID: 106167
• Molecular Formular: C31H43N3O8
• Molecular Mass: 585.68842
• Monoisotopic Mass: 585.30501535
• SMILES: COC1CC(C)CC2=C(NCC=C)C(=O)C=C(NC(=O)/C(=C\C=C\C(OC)C(OC(=O)N)/C(=C/C(C)C1O)/C)/C)C2=O
• Canonical SMILES: C=CCNC1=C2CC(C)CC(OC)C(O)C(C)/C=C(\C)/C(C(/C=C/C=C(\C(=O)NC(=CC1=O)C2=O)/C)OC)OC(=O)N
• InChI: InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)
• InChIKey: AYUNIORJHRXIBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[(prop-2-en-1-yl)amino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate
• IUPAC Traditional name: 13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-en-1-ylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate
• Synonyms: 17-AAG

Database IDs

• CAS Number: 75747-14-7
• PubChem SID: 162089011
• PubChem CID: 5477572

CALCULATED PROPERTIES

• Acid pKa: 12.775146
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 2.5650165
• LogD (pH = 7.4): 2.565015
• Log P: 2.5650165
• Molar Refractivity: 163.5229 cm^3
• Polarizability: 61.361977 Å^3
• Polar Surface Area: 166.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 203-205°C

Safety Information

• Storage Condition: -20°C