(2S,3R)-3-methyl-2-[2-(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}propanamido)acetamido]pentanoic acid

• ChemBase ID: 210298
• Molecular Formular: C27H32N2O7
• Molecular Mass: 496.55218
• Monoisotopic Mass: 496.22095137
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)CNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)C
• InChI: InChI=1S/C27H32N2O7/c1-4-14(2)25(26(32)33)29-24(31)13-28-23(30)10-9-16-15(3)18-11-19-17-7-5-6-8-20(17)35-22(19)12-21(18)36-27(16)34/h11-12,14,25H,4-10,13H2,1-3H3,(H,28,30)(H,29,31)(H,32,33)/t14-,25+/m1/s1
• InChIKey: LJJNMCZVQRQBTJ-PWECECGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-methyl-2-[2-(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}propanamido)acetamido]pentanoic acid
• IUPAC Traditional name: (2S,3R)-3-methyl-2-[2-(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}propanamido)acetamido]pentanoic acid

Database IDs

• PubChem SID: 164266208
• PubChem CID: 1791089

CALCULATED PROPERTIES

• Acid pKa: 3.978597
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5828888
• LogD (pH = 7.4): -0.058288306
• Log P: 3.1129332
• Molar Refractivity: 131.1074 cm^3
• Polarizability: 51.61908 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds