(3aR,5S,8aR,9aR)-5,8a-dimethyl-3-{[(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]methyl}-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase ID: 203866
• Molecular Formular: C28H36N2O2
• Molecular Mass: 432.59764
• Monoisotopic Mass: 432.2776784
• SMILES: c12[nH]c3c(c1CCCC2NCC1C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)cc(cc3)C
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNC1CCCc3c1[nH]c1c3cc(cc1)C)C=C1[C@](C2)(C)CCC[C@@H]1C
• InChI: InChI=1S/C28H36N2O2/c1-16-9-10-23-19(12-16)18-7-4-8-24(26(18)30-23)29-15-21-20-13-22-17(2)6-5-11-28(22,3)14-25(20)32-27(21)31/h9-10,12-13,17,20-21,24-25,29-30H,4-8,11,14-15H2,1-3H3/t17-,20+,21?,24?,25+,28+/m0/s1
• InChIKey: JVNVZTKUUYCRQT-GYBHRITPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,8aR,9aR)-5,8a-dimethyl-3-{[(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]methyl}-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,5S,8aR,9aR)-5,8a-dimethyl-3-{[(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]methyl}-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164259776
• PubChem CID: 16400976

CALCULATED PROPERTIES

• Acid pKa: 16.767033
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3374648
• LogD (pH = 7.4): 3.6610346
• Log P: 5.448765
• Molar Refractivity: 128.4729 cm^3
• Polarizability: 51.380207 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds