(3aR,4aR,5R,8aR,9aR)-8a-methyl-3-{[(6-methyl-2,3,4,9-tetrahydro-1H-carbazol-1-yl)amino]methyl}-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase ID: 206639
• Molecular Formular: C28H36N2O3
• Molecular Mass: 448.59704
• Monoisotopic Mass: 448.27259302
• SMILES: c12[nH]c3c(c1CCCC2NCC1C(=O)O[C@H]2[C@@H]1C[C@H]1[C@]4(OC4)CCC[C@@]1(C2)C)cc(cc3)C
• Canonical SMILES: Cc1ccc2c(c1)c1CCCC(c1[nH]2)NCC1C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@](C2)(C)CCC[C@]21OC2
• InChI: InChI=1S/C28H36N2O3/c1-16-7-8-21-18(11-16)17-5-3-6-22(25(17)30-21)29-14-20-19-12-24-27(2,13-23(19)33-26(20)31)9-4-10-28(24)15-32-28/h7-8,11,19-20,22-24,29-30H,3-6,9-10,12-15H2,1-2H3/t19-,20?,22?,23-,24-,27-,28+/m1/s1
• InChIKey: FLCVPFHJPVPDPQ-FEZGRKAJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262549
• PubChem CID: 16401651

CALCULATED PROPERTIES

• Acid pKa: 16.767033
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5494843
• LogD (pH = 7.4): 2.890716
• Log P: 4.6539307
• Molar Refractivity: 127.3386 cm^3
• Polarizability: 51.55121 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds