4-[(2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)methyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 201618
• Molecular Formular: C26H29NO6
• Molecular Mass: 451.51156
• Monoisotopic Mass: 451.19948765
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)NCC1CC[C@@H](C(=O)O)CC1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NCC1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C26H29NO6/c1-14-18-10-20-17-4-2-3-5-21(17)32-23(20)12-22(18)33-26(31)19(14)11-24(28)27-13-15-6-8-16(9-7-15)25(29)30/h10,12,15-16H,2-9,11,13H2,1H3,(H,27,28)(H,29,30)/t15?,16-
• InChIKey: FOCQXGUYQZLDPT-CXIWYSOXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)methyl]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-[(2-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}acetamido)methyl]cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164257528
• PubChem CID: 1760592

CALCULATED PROPERTIES

• Acid pKa: 4.4689426
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6635227
• LogD (pH = 7.4): 0.8979396
• Log P: 3.7318642
• Molar Refractivity: 121.5127 cm^3
• Polarizability: 47.815277 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds