4-[(2-{2,7-dimethyl-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: 200062
• Molecular Formular: C27H31NO6
• Molecular Mass: 465.53814
• Monoisotopic Mass: 465.21513772
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC1CC[C@H](C(=O)O)CC1)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)NCC1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C27H31NO6/c1-14-19-11-21-18-5-3-4-6-22(18)33-25(21)15(2)24(19)34-27(32)20(14)12-23(29)28-13-16-7-9-17(10-8-16)26(30)31/h11,16-17H,3-10,12-13H2,1-2H3,(H,28,29)(H,30,31)/t16?,17-
• InChIKey: AXNYNLOTTCIXQJ-FITNRVMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-{2,7-dimethyl-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-{2,7-dimethyl-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: 164255972
• PubChem CID: 1804860

CALCULATED PROPERTIES

• Acid pKa: 4.4689426
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.176944
• LogD (pH = 7.4): 1.411361
• Log P: 4.2452855
• Molar Refractivity: 126.5539 cm^3
• Polarizability: 49.578697 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