(1R,2S,3S,13R,14R,16S)-3-(thiophene-2-carbonyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5(10),6,8,11-tetraen-15-one

• ChemBase ID: 184513
• Molecular Formular: C21H17NO4S
• Molecular Mass: 379.42898
• Monoisotopic Mass: 379.08782903
• SMILES: N12[C@@H]([C@@H]3[C@H]([C@H]1C=Cc1c2cccc1)C(=O)[C@@H]1O[C@H]3CO1)C(=O)c1sccc1
• Canonical SMILES: O=C([C@@H]1[C@H]2[C@@H]3CO[C@@H](O3)C(=O)[C@H]2[C@@H]2N1c1ccccc1C=C2)c1cccs1
• InChI: InChI=1S/C21H17NO4S/c23-19(15-6-3-9-27-15)18-17-14-10-25-21(26-14)20(24)16(17)13-8-7-11-4-1-2-5-12(11)22(13)18/h1-9,13-14,16-18,21H,10H2/t13-,14+,16+,17+,18+,21+/m1/s1
• InChIKey: SFVFYCKFLFRFTK-ZAJBCWFXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,3S,13R,14R,16S)-3-(thiophene-2-carbonyl)-17,19-dioxa-4-azapentacyclo[14.2.1.0^2,^1^4.0^4,^1^3.0^5,^1^0]nonadeca-5(10),6,8,11-tetraen-15-one
• IUPAC Traditional name: (1R,2S,3S,13R,14R,16S)-3-(thiophene-2-carbonyl)-17,19-dioxa-4-azapentacyclo[14.2.1.0^2,^1^4.0^4,^1^3.0^5,^1^0]nonadeca-5(10),6,8,11-tetraen-15-one

Database IDs

• PubChem SID: 164240423
• PubChem CID: 11870659

CALCULATED PROPERTIES

• Acid pKa: 12.527338
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.53027
• LogD (pH = 7.4): 3.5302668
• Log P: 3.53027
• Molar Refractivity: 100.8893 cm^3
• Polarizability: 38.448452 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds