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

• ChemBase ID: 194620
• Molecular Formular: C21H34N2O3
• Molecular Mass: 362.50626
• Monoisotopic Mass: 362.25694296
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1(C(C2)C(=C)CCC1)C)CNCCN1CCOCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCCN1CCOCC1)CC1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C21H34N2O3/c1-15-4-3-5-21(2)13-19-16(12-18(15)21)17(20(24)26-19)14-22-6-7-23-8-10-25-11-9-23/h16-19,22H,1,3-14H2,2H3/t16-,17?,18?,19-,21-/m1/s1
• InChIKey: ZKEGPMBXUFJNDZ-UCMFBROFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250530
• PubChem CID: 16398350

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1606137
• LogD (pH = 7.4): -0.043973584
• Log P: 2.061392
• Molar Refractivity: 101.6944 cm^3
• Polarizability: 40.760136 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds