(3aR,8aR,9aR)-3-({[2-(1H-indol-3-yl)ethyl]amino}methyl)-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 188122
• Molecular Formular: C25H32N2O2
• Molecular Mass: 392.53378
• Monoisotopic Mass: 392.24637827
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1(C(C2)C(=C)CCC1)C)CNCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCCc1c[nH]c3c1cccc3)CC1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C25H32N2O2/c1-16-6-5-10-25(2)13-23-19(12-21(16)25)20(24(28)29-23)15-26-11-9-17-14-27-22-8-4-3-7-18(17)22/h3-4,7-8,14,19-21,23,26-27H,1,5-6,9-13,15H2,2H3/t19-,20?,21?,23-,25-/m1/s1
• InChIKey: GSEQLMIKUZMKEZ-SVHQLCFBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-3-({[2-(1H-indol-3-yl)ethyl]amino}methyl)-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,8aR,9aR)-3-({[2-(1H-indol-3-yl)ethyl]amino}methyl)-8a-methyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164244032
• PubChem CID: 16396978

CALCULATED PROPERTIES

• Acid pKa: 17.167683
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1654513
• LogD (pH = 7.4): 2.0067308
• Log P: 4.373144
• Molar Refractivity: 115.0549 cm^3
• Polarizability: 46.6644 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds