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

• ChemBase ID: 192721
• Molecular Formular: C26H37NO3
• Molecular Mass: 411.57688
• Monoisotopic Mass: 411.27734405
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CNC1C(Cc2occc2)CCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNC1CCCCC1Cc1ccco1)CC1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C26H37NO3/c1-17-7-5-11-26(2)15-24-20(14-22(17)26)21(25(28)30-24)16-27-23-10-4-3-8-18(23)13-19-9-6-12-29-19/h6,9,12,18,20-24,27H,1,3-5,7-8,10-11,13-16H2,2H3/t18?,20-,21?,22?,23?,24-,26-/m1/s1
• InChIKey: KBWQXZRWBYAKNJ-GSQBFHITSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248631
• PubChem CID: 16397901

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6856188
• LogD (pH = 7.4): 2.3316069
• Log P: 4.908203
• Molar Refractivity: 117.3275 cm^3
• Polarizability: 46.766182 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds