(12S,16S,17R,19R,20S)-22-amino-16,20-dimethyl-4-oxa-14-azahexacyclo[15.4.1.02,7.08,21.012,20.014,19]docosa-1(22),2(7),8(21)-triene-3,9-dione

• ChemBase ID: 304989
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: N12C[C@@H]3[C@@]4([C@H]1C[C@@H](C(=C1C4=C(C(=O)CC3)C3=C1C(=O)OCC3)N)[C@@H](C2)C)C
• Canonical SMILES: C[C@@H]1CN2C[C@@H]3[C@@]4([C@H]2C[C@H]1C(=C1C2=C(C(=C41)C(=O)CC3)CCOC2=O)N)C
• InChI: InChI=1S/C22H26N2O3/c1-10-8-24-9-11-3-4-14(25)16-12-5-6-27-21(26)17(12)18-19(16)22(11,2)15(24)7-13(10)20(18)23/h10-11,13,15H,3-9,23H2,1-2H3/t10-,11-,13?,15-,22-/m1/s1
• InChIKey: CSQMGFDYNRLDNO-WDLCSMNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12S,16S,17R,19R,20S)-22-amino-16,20-dimethyl-4-oxa-14-azahexacyclo[15.4.1.0^2,^7.0^8,^2^1.0^1^2,^2^0.0^1^4,^1^9]docosa-1(22),2(7),8(21)-triene-3,9-dione
• IUPAC Traditional name: (12S,16S,17R,19R,20S)-22-amino-16,20-dimethyl-4-oxa-14-azahexacyclo[15.4.1.0^2,^7.0^8,^2^1.0^1^2,^2^0.0^1^4,^1^9]docosa-1(22),2(7),8(21)-triene-3,9-dione
• Synonyms: BBP01354

CALCULATED PROPERTIES

• Acid pKa: 19.478924
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3494117
• LogD (pH = 7.4): -2.864932
• Log P: 0.38373044
• Molar Refractivity: 103.9337 cm^3
• Polarizability: 39.655807 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder