(1S,2S,13R,14R,16R)-3-(4-methoxybenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one

• ChemBase ID: 218171
• Molecular Formular: C24H21NO5
• Molecular Mass: 403.42724
• Monoisotopic Mass: 403.14197278
• SMILES: N12[C@H]([C@H]3[C@@H](C1C(=O)c1ccc(cc1)OC)[C@@H]1O[C@H](C3=O)OC1)c1c(C=C2)cccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)C1[C@H]2[C@H]3CO[C@H](O3)C(=O)[C@H]2[C@H]2N1C=Cc1c2cccc1
• InChI: InChI=1S/C24H21NO5/c1-28-15-8-6-14(7-9-15)22(26)21-18-17-12-29-24(30-17)23(27)19(18)20-16-5-3-2-4-13(16)10-11-25(20)21/h2-11,17-21,24H,12H2,1H3/t17-,18+,19-,20+,21?,24-/m1/s1
• InChIKey: BWEZJYRDDFXJQK-RVIHWPMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,13R,14R,16R)-3-(4-methoxybenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.0^2,^1^4.0^4,^1^3.0^7,^1^2]nonadeca-5,7,9,11-tetraen-15-one
• IUPAC Traditional name: (1S,2S,13R,14R,16R)-3-(4-methoxybenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.0^2,^1^4.0^4,^1^3.0^7,^1^2]nonadeca-5,7,9,11-tetraen-15-one

Database IDs

• PubChem SID: 164274081
• PubChem CID: 44891387

CALCULATED PROPERTIES

• Acid pKa: 11.809931
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8129821
• LogD (pH = 7.4): 2.9821916
• Log P: 3.066495
• Molar Refractivity: 109.1062 cm^3
• Polarizability: 42.264942 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds