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

• ChemBase ID: 196439
• Molecular Formular: C22H38N2O5
• Molecular Mass: 410.54752
• Monoisotopic Mass: 410.27807233
• SMILES: C12([C@@](C[C@@H]3[C@@H](C(C(=O)O3)CNCCN3CCOCC3)C1)(CCC[C@]2(OC)C)C)O
• Canonical SMILES: CO[C@]1(C)CCC[C@]2(C1(O)C[C@H]1[C@@H](C2)OC(=O)C1CNCCN1CCOCC1)C
• InChI: InChI=1S/C22H38N2O5/c1-20-5-4-6-21(2,27-3)22(20,26)13-16-17(19(25)29-18(16)14-20)15-23-7-8-24-9-11-28-12-10-24/h16-18,23,26H,4-15H2,1-3H3/t16-,17?,18-,20-,21-,22?/m1/s1
• InChIKey: KIHWOIFCLKGLKQ-WXBVFJJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,8aR,9aR)-4a-hydroxy-5-methoxy-5,8a-dimethyl-3-({[2-(morpholin-4-yl)ethyl]amino}methyl)-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,5R,8aR,9aR)-4a-hydroxy-5-methoxy-5,8a-dimethyl-3-({[2-(morpholin-4-yl)ethyl]amino}methyl)-octahydronaphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164252349
• PubChem CID: 16398782

CALCULATED PROPERTIES

• Acid pKa: 13.354039
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4104784
• LogD (pH = 7.4): -1.2937895
• Log P: 0.81151867
• Molar Refractivity: 109.6473 cm^3
• Polarizability: 44.17978 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds