(2S,3S,13R,14S)-3-benzoyl-2-methyl-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: 184206
• Molecular Formular: C24H21NO4
• Molecular Mass: 387.42784
• Monoisotopic Mass: 387.14705816
• SMILES: [C@@]12([C@H]([C@@H]3N([C@@H]1C(=O)c1ccccc1)c1c(C=C3)cccc1)C(=O)C1OC2CO1)C
• Canonical SMILES: O=C1C2OCC(O2)[C@]2([C@@H]1[C@H]1C=Cc3c(N1[C@@H]2C(=O)c1ccccc1)cccc3)C
• InChI: InChI=1S/C24H21NO4/c1-24-18-13-28-23(29-18)21(27)19(24)17-12-11-14-7-5-6-10-16(14)25(17)22(24)20(26)15-8-3-2-4-9-15/h2-12,17-19,22-23H,13H2,1H3/t17-,18?,19+,22-,23?,24+/m1/s1
• InChIKey: LXONMYJRQCVROX-JJJAREMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,13R,14S)-3-benzoyl-2-methyl-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: (2S,3S,13R,14S)-3-benzoyl-2-methyl-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: 164240116
• PubChem CID: 16395914

CALCULATED PROPERTIES

• Acid pKa: 12.711018
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.1097403
• LogD (pH = 7.4): 4.1097403
• Log P: 4.1097403
• Molar Refractivity: 108.3423 cm^3
• Polarizability: 41.586132 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