methyl (1S,9S,14E,15R,19S)-14-ethylidene-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.01,9.03,8.09,16.012,19]icosa-3,5,7-triene-16-carboxylate

• ChemBase ID: 305966
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: c1ccc2c(c1)[C@@]13[C@@]4(N2C)[C@H]2N(CC1)C/C(=C/C)/[C@@H](C2)C3(C(=O)OC)CO4
• Canonical SMILES: COC(=O)C12CO[C@@]34[C@@]2(CCN2[C@H]3C[C@@H]1/C(=C\C)/C2)c1ccccc1N4C
• InChI: InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-21-15-7-5-6-8-17(15)23(2)22(21)18(24)11-16(14)20(21,13-27-22)19(25)26-3/h4-8,16,18H,9-13H2,1-3H3/b14-4-/t16-,18+,20?,21+,22-/m1/s1
• InChIKey: HAGBWVNSVWLTKY-YKGLSOHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,9S,14E,15R,19S)-14-ethylidene-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.0^1,^9.0^3,^8.0^9,^1^6.0^1^2,^1^9]icosa-3,5,7-triene-16-carboxylate
• IUPAC Traditional name: methyl (1S,9S,14E,15R,19S)-14-ethylidene-2-methyl-18-oxa-2,12-diazahexacyclo[13.3.2.0^1,^9.0^3,^8.0^9,^1^6.0^1^2,^1^9]icosa-3,5,7-triene-16-carboxylate
• Synonyms: Pseudoakuammigine

Database IDs

• CAS Number: 2447-70-3

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2723291
• LogD (pH = 7.4): 2.6868255
• Log P: 2.8557053
• Molar Refractivity: 103.6687 cm^3
• Polarizability: 40.02792 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder