(2S)-3-methyl-2-[2-(2-{6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}acetamido)acetamido]butanoic acid

• ChemBase ID: 219624
• Molecular Formular: C27H34N2O7
• Molecular Mass: 498.56806
• Monoisotopic Mass: 498.23660144
• SMILES: c1(c(c2c(oc1=O)cc1OC3(CCc1c2)CCCCC3)C)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC2(CC1)CCCCC2)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C27H34N2O7/c1-15(2)24(25(32)33)29-23(31)14-28-22(30)12-19-16(3)18-11-17-7-10-27(8-5-4-6-9-27)36-20(17)13-21(18)35-26(19)34/h11,13,15,24H,4-10,12,14H2,1-3H3,(H,28,30)(H,29,31)(H,32,33)/t24-/m0/s1
• InChIKey: SLEDEQWFYFIXRH-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-[2-(2-{6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}acetamido)acetamido]butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-[2-(2-{6'-methyl-8'-oxo-3',4'-dihydrospiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}acetamido)acetamido]butanoic acid

Database IDs

• PubChem SID: 164275534
• PubChem CID: 16409519

CALCULATED PROPERTIES

• Acid pKa: 3.8049898
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.2007731
• LogD (pH = 7.4): -0.36193728
• Log P: 2.8981497
• Molar Refractivity: 130.8282 cm^3
• Polarizability: 50.987724 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds