6-ethyl-5-(11-ethyl-8,10,12-trihydroxy-4,7-dimethyldodecyl)-4-hydroxy-4,5-dimethylcyclohex-2-en-1-one

• ChemBase ID: 128433
• Molecular Formular: C26H48O5
• Molecular Mass: 440.65632
• Monoisotopic Mass: 440.35017464
• SMILES: CCC(CO)C(O)CC(O)C(C)CCC(C)CCCC1(C)C(CC)C(=O)C=CC1(C)O
• Canonical SMILES: CCC(C(CC(C(CCC(CCCC1(C)C(CC)C(=O)C=CC1(C)O)C)C)O)O)CO
• InChI: InChI=1S/C26H48O5/c1-7-20(17-27)24(30)16-23(29)19(4)12-11-18(3)10-9-14-25(5)21(8-2)22(28)13-15-26(25,6)31/h13,15,18-21,23-24,27,29-31H,7-12,14,16-17H2,1-6H3
• InChIKey: HDAGCVMZABLHLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-5-(11-ethyl-8,10,12-trihydroxy-4,7-dimethyldodecyl)-4-hydroxy-4,5-dimethylcyclohex-2-en-1-one
• IUPAC Traditional name: momordol
• Synonyms: Momordol

Database IDs

• PubChem SID: 162222740
• PubChem CID: 71308241
• Wikipedia Title: Momordol

CALCULATED PROPERTIES

• Acid pKa: 13.967576
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 4.3767476
• LogD (pH = 7.4): 4.3767476
• Log P: 4.3767476
• Molar Refractivity: 127.3687 cm^3
• Polarizability: 50.194286 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid