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

• ChemBase ID: 194016
• Molecular Formular: C22H38N2O4
• Molecular Mass: 394.54812
• Monoisotopic Mass: 394.28315771
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1(C(C2)C(=C)CCC1)C)CNCCCN(CCO)CCO
• Canonical SMILES: OCCN(CCO)CCCNCC1C(=O)O[C@H]2[C@@H]1CC1C(=C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C22H38N2O4/c1-16-5-3-6-22(2)14-20-17(13-19(16)22)18(21(27)28-20)15-23-7-4-8-24(9-11-25)10-12-26/h17-20,23,25-26H,1,3-15H2,2H3/t17-,18?,19?,20-,22-/m1/s1
• InChIKey: DOJQRTNIJIYKHS-PGISDNGRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249926
• PubChem CID: 16398220

CALCULATED PROPERTIES

• Acid pKa: 15.291957
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.3238573
• LogD (pH = 7.4): -1.9972643
• Log P: 0.9596483
• Molar Refractivity: 110.0699 cm^3
• Polarizability: 43.880512 Å^3
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds