(3aR,5S,8aR,9aR)-3-[({2-[bis(propan-2-yl)amino]ethyl}amino)methyl]-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase ID: 188214
• Molecular Formular: C23H40N2O2
• Molecular Mass: 376.5759
• Monoisotopic Mass: 376.30897853
• SMILES: C1(=O)C([C@H]2C=C3[C@@](C[C@H]2O1)(CCC[C@@H]3C)C)CNCCN(C(C)C)C(C)C
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCCN(C(C)C)C(C)C)C=C1[C@](C2)(C)CCC[C@@H]1C
• InChI: InChI=1S/C23H40N2O2/c1-15(2)25(16(3)4)11-10-24-14-19-18-12-20-17(5)8-7-9-23(20,6)13-21(18)27-22(19)26/h12,15-19,21,24H,7-11,13-14H2,1-6H3/t17-,18+,19?,21+,23+/m0/s1
• InChIKey: NBJXGSCHUJBUEZ-AKNKCYTNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,8aR,9aR)-3-[({2-[bis(propan-2-yl)amino]ethyl}amino)methyl]-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,5S,8aR,9aR)-3-({[2-(diisopropylamino)ethyl]amino}methyl)-5,8a-dimethyl-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164244124
• PubChem CID: 16397008

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.082015015
• LogD (pH = 7.4): 1.2508968
• Log P: 3.768725
• Molar Refractivity: 112.0272 cm^3
• Polarizability: 44.4925 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds