methyl (1R,12S,19R)-12-[(1S)-1-(acetyloxy)ethyl]-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate

• ChemBase ID: 304705
• Molecular Formular: C24H28N2O5
• Molecular Mass: 424.48952
• Monoisotopic Mass: 424.19982201
• SMILES: c1c(cc2c(c1)[C@@]13C(=C(C[C@]4([C@@H]1N(CC=C4)CC3)[C@H](C)OC(=O)C)C(=O)OC)N2)OC
• Canonical SMILES: COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@](C1)(C=CCN2CC4)[C@@H](OC(=O)C)C)ccc(c3)OC
• InChI: InChI=1S/C24H28N2O5/c1-14(31-15(2)27)23-8-5-10-26-11-9-24(22(23)26)18-7-6-16(29-3)12-19(18)25-20(24)17(13-23)21(28)30-4/h5-8,12,14,22,25H,9-11,13H2,1-4H3/t14-,22-,23-,24-/m0/s1
• InChIKey: KOBBJYSJVBQNKE-PFPQXOPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,12S,19R)-12-[(1S)-1-(acetyloxy)ethyl]-5-methoxy-8,16-diazapentacyclo[10.6.1.0^1,^9.0^2,^7.0^1^6,^1^9]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
• IUPAC Traditional name: methyl (1R,12S,19R)-12-[(1S)-1-(acetyloxy)ethyl]-5-methoxy-8,16-diazapentacyclo[10.6.1.0^1,^9.0^2,^7.0^1^6,^1^9]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
• Synonyms: 19(S)-Acetoxy-11-methoxytabersonine

Database IDs

• CAS Number: N

CALCULATED PROPERTIES

• Acid pKa: 13.586616
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4864056
• LogD (pH = 7.4): 0.20847203
• Log P: 1.5625068
• Molar Refractivity: 118.455 cm^3
• Polarizability: 44.960506 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 98.0