(9E,14E,16E)-18,20-dihydroxy-4,8,16-trimethyl-7-(propan-2-yl)-6,23-dioxa-3,12,25-triazabicyclo[20.2.1]pentacosa-1(24),9,14,16,22(25)-pentaene-2,5,11-trione

• ChemBase ID: 225700
• Molecular Formular: C26H37N3O7
• Molecular Mass: 503.58788
• Monoisotopic Mass: 503.26315054
• SMILES: c12nc(oc2)CC(CC(/C=C(/C=C/CNC(=O)/C=C/C(C(OC(=O)C(NC1=O)C)C(C)C)C)\C)O)O
• Canonical SMILES: O=C1NC/C=C/C(=C/C(O)CC(O)Cc2nc(C(=O)NC(C(=O)OC(C(/C=C/1)C)C(C)C)C)co2)/C
• InChI: InChI=1S/C26H37N3O7/c1-15(2)24-17(4)8-9-22(32)27-10-6-7-16(3)11-19(30)12-20(31)13-23-29-21(14-35-23)25(33)28-18(5)26(34)36-24/h6-9,11,14-15,17-20,24,30-31H,10,12-13H2,1-5H3,(H,27,32)(H,28,33)/b7-6+,9-8+,16-11+
• InChIKey: SAQNYTQFLPVTNJ-JYXGQRMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9E,14E,16E)-18,20-dihydroxy-4,8,16-trimethyl-7-(propan-2-yl)-6,23-dioxa-3,12,25-triazabicyclo[20.2.1]pentacosa-1(24),9,14,16,22(25)-pentaene-2,5,11-trione
• IUPAC Traditional name: (9E,14E,16E)-18,20-dihydroxy-7-isopropyl-4,8,16-trimethyl-6,23-dioxa-3,12,25-triazabicyclo[20.2.1]pentacosa-1(24),9,14,16,22(25)-pentaene-2,5,11-trione

Database IDs

• PubChem SID: 164281610
• PubChem CID: 10368807

CALCULATED PROPERTIES

• Acid pKa: 12.47463
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.2580496
• LogD (pH = 7.4): 1.2582545
• Log P: 1.2582604
• Molar Refractivity: 135.8469 cm^3
• Polarizability: 51.433186 Å^3
• Polar Surface Area: 150.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds