8a-methyl-5-methylidene-3-[(octadecylamino)methyl]-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 184582
• Molecular Formular: C33H59NO2
• Molecular Mass: 501.82706
• Monoisotopic Mass: 501.45458013
• SMILES: C1(=O)C(C2C(O1)CC1(C(C2)C(=C)CCC1)C)CNCCCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCNCC1C(=O)OC2C1CC1C(=C)CCCC1(C2)C
• InChI: InChI=1S/C33H59NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-34-26-29-28-24-30-27(2)21-20-22-33(30,3)25-31(28)36-32(29)35/h28-31,34H,2,4-26H2,1,3H3
• InChIKey: BOEKFXVBTLFYPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8a-methyl-5-methylidene-3-[(octadecylamino)methyl]-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC Traditional name: 8a-methyl-5-methylidene-3-[(octadecylamino)methyl]-octahydro-3H-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164240492
• PubChem CID: 3702790

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.5868845
• LogD (pH = 7.4): 7.2389145
• Log P: 9.809109
• Molar Refractivity: 152.8884 cm^3
• Polarizability: 61.42223 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds