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

• ChemBase ID: 188259
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1(C(C2)C(=C)CCC1)C)CNCCCn1cncc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCCCn1cncc1)CC1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C21H31N3O2/c1-15-5-3-6-21(2)12-19-16(11-18(15)21)17(20(25)26-19)13-22-7-4-9-24-10-8-23-14-24/h8,10,14,16-19,22H,1,3-7,9,11-13H2,2H3/t16-,17?,18?,19-,21-/m1/s1
• InChIKey: GVQXMWUKRNTWTN-UCMFBROFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244169
• PubChem CID: 16397020

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5201932
• LogD (pH = 7.4): -0.30539584
• Log P: 2.2281346
• Molar Refractivity: 101.4067 cm^3
• Polarizability: 40.073215 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds