(2S,3R)-3-methyl-2-(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)pentanoic acid

• ChemBase ID: 201176
• Molecular Formular: C24H27NO6
• Molecular Mass: 425.47428
• Monoisotopic Mass: 425.18383759
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)N[C@H](C(=O)O)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)C
• InChI: InChI=1S/C24H27NO6/c1-4-12(2)22(23(27)28)25-21(26)10-16-13(3)15-9-17-14-7-5-6-8-18(14)30-20(17)11-19(15)31-24(16)29/h9,11-12,22H,4-8,10H2,1-3H3,(H,25,26)(H,27,28)/t12-,22+/m1/s1
• InChIKey: PNBQAVJEMKILAJ-IPQOISQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-methyl-2-(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)pentanoic acid
• IUPAC Traditional name: (2S,3R)-3-methyl-2-(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)pentanoic acid

Database IDs

• PubChem SID: 164257086
• PubChem CID: 1759220

CALCULATED PROPERTIES

• Acid pKa: 3.5524871
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8324829
• LogD (pH = 7.4): 0.41461053
• Log P: 3.7736478
• Molar Refractivity: 113.7029 cm^3
• Polarizability: 44.862774 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