methyl (1'S,3S,4'aS,5'aR,10'aS)-6,7-dimethoxy-1'-methyl-2-oxo-1,1',2,4'a,5',5'a,7',8',10',10'a-decahydrospiro[indole-3,6'-pyrano[3,4-f]indolizine]-4'-carboxylate

• ChemBase ID: 204394
• Molecular Formular: C23H28N2O6
• Molecular Mass: 428.47822
• Monoisotopic Mass: 428.19473663
• SMILES: [C@]12(C(=O)Nc3c1ccc(c3OC)OC)[C@@H]1N(C[C@@H]3[C@@H](C(=CO[C@H]3C)C(=O)OC)C1)CC2
• Canonical SMILES: COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@H]1N(C2)CC[C@]21C(=O)Nc1c2ccc(c1OC)OC)C
• InChI: InChI=1S/C23H28N2O6/c1-12-14-10-25-8-7-23(18(25)9-13(14)15(11-31-12)21(26)30-4)16-5-6-17(28-2)20(29-3)19(16)24-22(23)27/h5-6,11-14,18H,7-10H2,1-4H3,(H,24,27)/t12-,13-,14-,18+,23-/m0/s1
• InChIKey: TTZWEOINXHJHCY-MDJXFETDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1'S,3S,4'aS,5'aR,10'aS)-6,7-dimethoxy-1'-methyl-2-oxo-1,1',2,4'a,5',5'a,7',8',10',10'a-decahydrospiro[indole-3,6'-pyrano[3,4-f]indolizine]-4'-carboxylate
• IUPAC Traditional name: methyl (1'S,3S,4'aS,5'aR,10'aS)-6,7-dimethoxy-1'-methyl-2-oxo-1',4'a,5',5'a,7',8',10',10'a-octahydro-1H-spiro[indole-3,6'-pyrano[3,4-f]indolizine]-4'-carboxylate

Database IDs

• PubChem SID: 164260304
• PubChem CID: 16401125

CALCULATED PROPERTIES

• Acid pKa: 11.674637
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0932896
• LogD (pH = 7.4): -1.4627919
• Log P: 1.2091022
• Molar Refractivity: 114.3188 cm^3
• Polarizability: 44.06009 Å^3
• Polar Surface Area: 86.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds