(18S,20R)-4-[(E)-[(3-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: 202203
• Molecular Formular: C28H26N4O4
• Molecular Mass: 482.53044
• Monoisotopic Mass: 482.19540533
• SMILES: C123C4N(C(=O)CC5C4[C@@H]4C(=CCO5)CN([C@H]1C4)CC3)c1c2cc(/N=C/c2cc([N+](=O)[O-])ccc2)cc1
• Canonical SMILES: O=C1CC2OCC=C3[C@H]4C2C2N1c1ccc(cc1C12CCN([C@H]1C4)C3)/N=C/c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C28H26N4O4/c33-25-13-23-26-20-12-24-28(7-8-30(24)15-17(20)6-9-36-23)21-11-18(4-5-22(21)31(25)27(26)28)29-14-16-2-1-3-19(10-16)32(34)35/h1-6,10-11,14,20,23-24,26-27H,7-9,12-13,15H2/b29-14+
• InChIKey: LNZBLWBXBJLXEL-IPPBACCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (18S,20R)-4-[(E)-[(3-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: (18S,20R)-4-[(E)-[(3-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: 164258113
• PubChem CID: 16400018

CALCULATED PROPERTIES

• Log P: 2.7407665
• Molar Refractivity: 137.162 cm^3
• Polarizability: 50.749706 Å^3
• Polar Surface Area: 90.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 17.240211
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.43184856
• LogD (pH = 7.4): 1.186326

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds