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

• ChemBase ID: 198889
• Molecular Formular: C27H31NO6
• Molecular Mass: 465.53814
• Monoisotopic Mass: 465.21513772
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)NCC1CC[C@@H](C(=O)O)CC1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)NCC1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C27H31NO6/c1-15-18(10-11-25(29)28-14-16-6-8-17(9-7-16)26(30)31)27(32)34-23-13-24-21(12-20(15)23)19-4-2-3-5-22(19)33-24/h12-13,16-17H,2-11,14H2,1H3,(H,28,29)(H,30,31)/t16?,17-
• InChIKey: XPTZETHJLVURLN-FITNRVMRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254799
• PubChem CID: 1803067

CALCULATED PROPERTIES

• Acid pKa: 4.4166093
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0601354
• LogD (pH = 7.4): 1.3012753
• Log P: 4.1764326
• Molar Refractivity: 126.1137 cm^3
• Polarizability: 49.65336 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