(1R,11S,18S,20R,21R,22S)-4-[(E)-[(4-nitrophenyl)methylidene]amino]-12-oxa-8,17-diazaheptacyclo[15.5.2.01,18.02,7.08,22.011,21.015,20]tetracosa-2(7),3,5,14-tetraen-9-one

• ChemBase ID: 200953
• Molecular Formular: C28H26N4O4
• Molecular Mass: 482.53044
• Monoisotopic Mass: 482.19540533
• SMILES: [C@]123[C@H]4N(C(=O)C[C@H]5[C@@H]4[C@@H]4C(=CCO5)CN([C@H]1C4)CC3)c1c2cc(/N=C/c2ccc([N+](=O)[O-])cc2)cc1
• Canonical SMILES: O=C1C[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N1c1ccc(cc1[C@]12CCN([C@H]1C4)C3)/N=C/c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C28H26N4O4/c33-25-13-23-26-20-12-24-28(8-9-30(24)15-17(20)7-10-36-23)21-11-18(3-6-22(21)31(25)27(26)28)29-14-16-1-4-19(5-2-16)32(34)35/h1-7,11,14,20,23-24,26-27H,8-10,12-13,15H2/b29-14+/t20-,23-,24-,26-,27-,28+/m0/s1
• InChIKey: CXHIOPALQZANEL-YIVIQDEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,11S,18S,20R,21R,22S)-4-[(E)-[(4-nitrophenyl)methylidene]amino]-12-oxa-8,17-diazaheptacyclo[15.5.2.0^1,^1^8.0^2,^7.0^8,^2^2.0^1^1,^2^1.0^1^5,^2^0]tetracosa-2(7),3,5,14-tetraen-9-one
• IUPAC Traditional name: (1R,11S,18S,20R,21R,22S)-4-[(E)-[(4-nitrophenyl)methylidene]amino]-12-oxa-8,17-diazaheptacyclo[15.5.2.0^1,^1^8.0^2,^7.0^8,^2^2.0^1^1,^2^1.0^1^5,^2^0]tetracosa-2(7),3,5,14-tetraen-9-one

Database IDs

• PubChem SID: 164256863
• PubChem CID: 16399747

CALCULATED PROPERTIES

• Acid pKa: 17.240211
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.43187794
• LogD (pH = 7.4): 1.1863143
• Log P: 2.7407665
• Molar Refractivity: 137.162 cm^3
• Polarizability: 50.749844 Å^3
• Polar Surface Area: 90.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds