(3aR,4aS,8aR,9aR)-8a-methyl-3-{[(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]methyl}-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 202694
• Molecular Formular: C28H36N2O2
• Molecular Mass: 432.59764
• Monoisotopic Mass: 432.2776784
• SMILES: c12[nH]c3c(c1CCCC2NCC1C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@@](C2)(CCCC1=C)C)cc(cc3)C
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNC1CCCc3c1[nH]c1c3cc(cc1)C)C[C@@H]1[C@](C2)(C)CCCC1=C
• 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/h9-10,12,20-22,24-25,29-30H,2,4-8,11,13-15H2,1,3H3/t20-,21?,22+,24?,25-,28-/m1/s1
• InChIKey: LJQXLSPSQISBRZ-LCDQWELUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258604
• PubChem CID: 16400303

CALCULATED PROPERTIES

• Acid pKa: 16.767033
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.402254
• LogD (pH = 7.4): 3.743491
• Log P: 5.5066986
• Molar Refractivity: 127.4004 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