(1R,4S,5R,8S,10S,12R,13S,14R,17S,19R)-11-ethyl-19-hydroxy-5-methyl-18-methylidene-9-oxa-11-azaheptacyclo[15.2.1.01,14.02,12.04,13.05,10.08,13]icosan-16-one

• ChemBase ID: 306255
• Molecular Formular: C22H29NO3
• Molecular Mass: 355.47056
• Monoisotopic Mass: 355.21474379
• SMILES: C1C[C@@]2([C@@H]3[C@@]45[C@@H]1O[C@H]2N([C@@H]5C(C3)[C@@]12[C@H]4CC(=O)[C@H](C(=C)[C@H]1O)C2)CC)C
• Canonical SMILES: CCN1[C@@H]2C3C[C@H]4[C@@]2([C@@H]2O[C@@H]1[C@]4(C)CC2)[C@H]1[C@@]23C[C@@H](C(=C)[C@H]2O)C(=O)C1
• InChI: InChI=1S/C22H29NO3/c1-4-23-17-12-7-14-20(3)6-5-16(26-19(20)23)22(14,17)15-8-13(24)11-9-21(12,15)18(25)10(11)2/h11-12,14-19,25H,2,4-9H2,1,3H3/t11?,12?,14-,15-,16+,17-,18-,19+,20-,21+,22+/m1/s1
• InChIKey: YSSPOBAEOOLGAT-OCYIZOJISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4S,5R,8S,10S,12R,13S,14R,17S,19R)-11-ethyl-19-hydroxy-5-methyl-18-methylidene-9-oxa-11-azaheptacyclo[15.2.1.0^1,^1^4.0^2,^1^2.0^4,^1^3.0^5,^1^0.0^8,^1^3]icosan-16-one
• IUPAC Traditional name: (1R,4S,5R,8S,10S,12R,13S,14R,17S,19R)-11-ethyl-19-hydroxy-5-methyl-18-methylidene-9-oxa-11-azaheptacyclo[15.2.1.0^1,^1^4.0^2,^1^2.0^4,^1^3.0^5,^1^0.0^8,^1^3]icosan-16-one
• Synonyms: Songoramine

Database IDs

• CAS Number: 23179-78-4

CALCULATED PROPERTIES

• Acid pKa: 13.679533
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3234897
• LogD (pH = 7.4): 1.7059829
• Log P: 1.7138802
• Molar Refractivity: 96.2832 cm^3
• Polarizability: 38.82062 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder