(2S,3R)-2-(2-{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}acetamido)-3-methylpentanoic acid

• ChemBase ID: 199493
• Molecular Formular: C25H29NO6
• Molecular Mass: 439.50086
• Monoisotopic Mass: 439.19948765
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N[C@H](C(=O)O)[C@@H](CC)C)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2)C
• InChI: InChI=1S/C25H29NO6/c1-5-12(2)21(24(28)29)26-20(27)11-17-13(3)16-10-18-15-8-6-7-9-19(15)31-23(18)14(4)22(16)32-25(17)30/h10,12,21H,5-9,11H2,1-4H3,(H,26,27)(H,28,29)/t12-,21+/m1/s1
• InChIKey: DTUXLDCBQQFSPW-GTJPDFRWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-(2-{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}acetamido)-3-methylpentanoic acid
• IUPAC Traditional name: (2S,3R)-2-(2-{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}acetamido)-3-methylpentanoic acid

Database IDs

• PubChem SID: 164255403
• PubChem CID: 1803681

CALCULATED PROPERTIES

• Acid pKa: 3.5659497
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.358876
• LogD (pH = 7.4): 0.93244696
• Log P: 4.2870693
• Molar Refractivity: 118.7441 cm^3
• Polarizability: 46.6259 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