(2S)-1-(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}propanoyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 200383
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1[C@H](C(=O)O)CCC1)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C25H27NO6/c1-13-15(9-10-21(27)26-11-5-7-19(26)24(28)29)25(30)32-22-14(2)23-18(12-17(13)22)16-6-3-4-8-20(16)31-23/h12,19H,3-11H2,1-2H3,(H,28,29)/t19-/m0/s1
• InChIKey: NFWSBXVVYKGQEX-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(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}propanoyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-(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}propanoyl)pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164256293
• PubChem CID: 6351467

CALCULATED PROPERTIES

• Acid pKa: 3.4244063
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6079718
• LogD (pH = 7.4): 0.27560964
• Log P: 3.6722395
• Molar Refractivity: 117.4376 cm^3
• Polarizability: 45.903744 Å^3
• Polar Surface Area: 97.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds