(2S)-2-(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}propanamido)-3-methylbutanoic acid

• ChemBase ID: 201892
• Molecular Formular: C25H29NO6
• Molecular Mass: 439.50086
• Monoisotopic Mass: 439.19948765
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)C(C)C)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C25H29NO6/c1-12(2)21(24(28)29)26-20(27)10-9-15-13(3)17-11-18-16-7-5-6-8-19(16)31-23(18)14(4)22(17)32-25(15)30/h11-12,21H,5-10H2,1-4H3,(H,26,27)(H,28,29)/t21-/m0/s1
• InChIKey: YGXCMYUXDJCCBR-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(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}propanamido)-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-(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}propanamido)-3-methylbutanoic acid

Database IDs

• PubChem SID: 164257802
• PubChem CID: 1762468

CALCULATED PROPERTIES

• Acid pKa: 3.53235
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.326448
• LogD (pH = 7.4): 0.9215776
• Log P: 4.2870693
• Molar Refractivity: 118.7441 cm^3
• Polarizability: 46.625973 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