methyl (1S,10S,12R,13E)-18-[(acetyloxy)methyl]-13-ethylidene-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate

• ChemBase ID: 305925
• Molecular Formular: C23H26N2O4
• Molecular Mass: 394.46354
• Monoisotopic Mass: 394.18925732
• SMILES: c1ccc2c(c1)[C@@]13C(=N2)[C@H]2N(CC1)C/C(=C/C)/[C@@H](C2)C3(COC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)C1(COC(=O)C)[C@@H]2C[C@H]3C4=Nc5c([C@@]14CCN3C/C/2=C/C)cccc5
• InChI: InChI=1S/C23H26N2O4/c1-4-15-12-25-10-9-22-16-7-5-6-8-18(16)24-20(22)19(25)11-17(15)23(22,21(27)28-3)13-29-14(2)26/h4-8,17,19H,9-13H2,1-3H3/b15-4-/t17-,19+,22-,23?/m1/s1
• InChIKey: QBHALCZZZWCCLV-CLNIADLISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,10S,12R,13E)-18-[(acetyloxy)methyl]-13-ethylidene-8,15-diazapentacyclo[10.5.1.0^1,^9.0^2,^7.0^1^0,^1^5]octadeca-2,4,6,8-tetraene-18-carboxylate
• IUPAC Traditional name: methyl (1S,10S,12R,13E)-18-[(acetyloxy)methyl]-13-ethylidene-8,15-diazapentacyclo[10.5.1.0^1,^9.0^2,^7.0^1^0,^1^5]octadeca-2,4,6,8-tetraene-18-carboxylate
• Synonyms: Akuammiline

Database IDs

• CAS Number: 1897-26-3

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1366044
• LogD (pH = 7.4): 2.5073688
• Log P: 2.6540685
• Molar Refractivity: 110.6917 cm^3
• Polarizability: 42.245113 Å^3
• Polar Surface Area: 68.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder