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

• ChemBase ID: 199403
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C24H25NO6/c1-13-14(8-9-22(26)25-10-4-6-18(25)23(27)28)24(29)31-20-12-21-17(11-16(13)20)15-5-2-3-7-19(15)30-21/h11-12,18H,2-10H2,1H3,(H,27,28)/t18-/m0/s1
• InChIKey: AUXASDNAGLTQIL-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255313
• PubChem CID: 6351343

CALCULATED PROPERTIES

• Acid pKa: 3.4074788
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0783455
• LogD (pH = 7.4): -0.24220887
• Log P: 3.158818
• Molar Refractivity: 112.3964 cm^3
• Polarizability: 44.14125 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