(1R,11S,18S,20R,21R,22S)-4-[(E)-[(4-methoxyphenyl)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: 201369
• Molecular Formular: C29H29N3O3
• Molecular Mass: 467.55886
• Monoisotopic Mass: 467.2208918
• 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(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cc1)/C=N/c1ccc2c(c1)[C@]13CCN4[C@H]1C[C@@H]1[C@@H]5[C@@H]3N2C(=O)C[C@@H]5OCC=C1C4
• InChI: InChI=1S/C29H29N3O3/c1-34-20-5-2-17(3-6-20)15-30-19-4-7-23-22(12-19)29-9-10-31-16-18-8-11-35-24-14-26(33)32(23)28(29)27(24)21(18)13-25(29)31/h2-8,12,15,21,24-25,27-28H,9-11,13-14,16H2,1H3/b30-15+/t21-,24-,25-,27-,28-,29+/m0/s1
• InChIKey: QELIINZXEUUVJI-LIPYYIBRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,11S,18S,20R,21R,22S)-4-[(E)-[(4-methoxyphenyl)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-methoxyphenyl)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: 164257279
• PubChem CID: 16399837

CALCULATED PROPERTIES

• Acid pKa: 17.240211
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.52975005
• LogD (pH = 7.4): 1.0886285
• Log P: 2.643111
• Molar Refractivity: 136.3005 cm^3
• Polarizability: 51.396763 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds