(3aR,8aR,9aR)-3-({[2-(3,4-dimethoxyphenyl)ethyl]amino}methyl)-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 188112
• Molecular Formular: C25H35NO4
• Molecular Mass: 413.5497
• Monoisotopic Mass: 413.25660861
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1(C(C2)C(=C)CCC1)C)CNCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNCC2C(=O)O[C@H]3[C@@H]2CC2C(=C)CCC[C@@]2(C3)C)ccc1OC
• InChI: InChI=1S/C25H35NO4/c1-16-6-5-10-25(2)14-23-18(13-20(16)25)19(24(27)30-23)15-26-11-9-17-7-8-21(28-3)22(12-17)29-4/h7-8,12,18-20,23,26H,1,5-6,9-11,13-15H2,2-4H3/t18-,19?,20?,23-,25-/m1/s1
• InChIKey: VYLLNFJEMQLLQV-UKKDBOLMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-3-({[2-(3,4-dimethoxyphenyl)ethyl]amino}methyl)-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,8aR,9aR)-3-({[2-(3,4-dimethoxyphenyl)ethyl]amino}methyl)-8a-methyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164244022
• PubChem CID: 16396976

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7690203
• LogD (pH = 7.4): 1.7602475
• Log P: 3.95904
• Molar Refractivity: 116.8948 cm^3
• Polarizability: 46.4567 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds