4-[(2R,3S)-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]pentanamido]butanoic acid

• ChemBase ID: 215173
• Molecular Formular: C31H39N3O8
• Molecular Mass: 581.65666
• Monoisotopic Mass: 581.27371522
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CCC(=O)NCC(=O)N[C@@H](C(=O)NCCCC(=O)O)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@H](C(=O)NCCCC(=O)O)NC(=O)CNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2)C
• InChI: InChI=1S/C31H39N3O8/c1-4-17(2)29(30(39)32-13-7-10-28(37)38)34-27(36)16-33-26(35)12-11-19-18(3)21-14-22-20-8-5-6-9-23(20)41-25(22)15-24(21)42-31(19)40/h14-15,17,29H,4-13,16H2,1-3H3,(H,32,39)(H,33,35)(H,34,36)(H,37,38)/t17-,29+/m0/s1
• InChIKey: AJOCZLZCHHIAPX-SFNQZPIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R,3S)-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]pentanamido]butanoic acid
• IUPAC Traditional name: 4-[(2R,3S)-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]pentanamido]butanoic acid

Database IDs

• PubChem SID: 164271083
• PubChem CID: 16405799

CALCULATED PROPERTIES

• Acid pKa: 4.220633
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.2341437
• LogD (pH = 7.4): -0.4859973
• Log P: 2.533324
• Molar Refractivity: 153.3653 cm^3
• Polarizability: 60.21382 Å^3
• Polar Surface Area: 164.04 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds