4-[(3-{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}propanamido)methyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 199018
• Molecular Formular: C28H33NO6
• Molecular Mass: 479.56472
• Monoisotopic Mass: 479.23078778
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCC1CC[C@H](C(=O)O)CC1)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)NCC1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C28H33NO6/c1-15-19(11-12-24(30)29-14-17-7-9-18(10-8-17)27(31)32)28(33)35-25-16(2)26-22(13-21(15)25)20-5-3-4-6-23(20)34-26/h13,17-18H,3-12,14H2,1-2H3,(H,29,30)(H,31,32)/t17?,18-
• InChIKey: UJDIPMBAYFZDCZ-WEBLMRDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-{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}propanamido)methyl]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-[(3-{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}propanamido)methyl]cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164254928
• PubChem CID: 1754028

CALCULATED PROPERTIES

• Acid pKa: 4.4166093
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.573557
• LogD (pH = 7.4): 1.8146966
• Log P: 4.689854
• Molar Refractivity: 131.1549 cm^3
• Polarizability: 51.41717 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds