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

• ChemBase ID: 192347
• Molecular Formular: C21H17NO4S
• Molecular Mass: 379.42898
• Monoisotopic Mass: 379.08782903
• SMILES: N12[C@H]([C@H]3[C@@H]([C@@H]1c1c(C=C2)cccc1)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]2N1C=Cc1c2cccc1)c1cccs1
• InChI: InChI=1S/C21H17NO4S/c23-19(14-6-3-9-27-14)18-15-13-10-25-21(26-13)20(24)16(15)17-12-5-2-1-4-11(12)7-8-22(17)18/h1-9,13,15-18,21H,10H2/t13-,15-,16+,17+,18-,21-/m1/s1
• InChIKey: LGDYBBVNBGPZAS-MYIYBEIPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,3R,13R,14S,16R)-3-(thiophene-2-carbonyl)-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,2R,3R,13R,14S,16R)-3-(thiophene-2-carbonyl)-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: 164248257
• PubChem CID: 11874437

CALCULATED PROPERTIES

• Acid pKa: 12.625363
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9643087
• LogD (pH = 7.4): 3.066801
• Log P: 3.1370475
• Molar Refractivity: 99.5329 cm^3
• Polarizability: 38.440258 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