4-(4-hydroxy-3-methoxyphenyl)-17,21-dioxa-11-azapentacyclo[12.9.0.02,11.05,10.016,22]tricosa-1(14),2,5(10),15,22-pentaen-6-one

• ChemBase ID: 215853
• Molecular Formular: C27H27NO5
• Molecular Mass: 445.50698
• Monoisotopic Mass: 445.18892297
• SMILES: C12=CC(C3=C(N1CCc1c2cc2c(c1)OCCCO2)CCCC3=O)c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)C1C=C2N(C3=C1C(=O)CCC3)CCc1c2cc2OCCCOc2c1
• InChI: InChI=1S/C27H27NO5/c1-31-24-12-16(6-7-22(24)29)19-14-21-18-15-26-25(32-10-3-11-33-26)13-17(18)8-9-28(21)20-4-2-5-23(30)27(19)20/h6-7,12-15,19,29H,2-5,8-11H2,1H3
• InChIKey: FAHNBDJIIUEDEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-hydroxy-3-methoxyphenyl)-17,21-dioxa-11-azapentacyclo[12.9.0.0^2,^1^1.0^5,^1^0.0^1^6,^2^2]tricosa-1(14),2,5(10),15,22-pentaen-6-one
• IUPAC Traditional name: 4-(4-hydroxy-3-methoxyphenyl)-17,21-dioxa-11-azapentacyclo[12.9.0.0^2,^1^1.0^5,^1^0.0^1^6,^2^2]tricosa-1(14),2,5(10),15,22-pentaen-6-one

Database IDs

• PubChem SID: 164271763
• PubChem CID: 16406384

CALCULATED PROPERTIES

• Acid pKa: 9.932757
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.2119184
• LogD (pH = 7.4): 3.2273674
• Log P: 3.228848
• Molar Refractivity: 128.3366 cm^3
• Polarizability: 47.981174 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds