2-[2-(4-{[(1S,2R,10R,11S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]oxy}-4-oxobutanamido)propanamido]hexanoic acid

• ChemBase ID: 209445
• Molecular Formular: C32H48N2O7
• Molecular Mass: 572.73272
• Monoisotopic Mass: 572.34615189
• SMILES: [C@@]12(C(=CC(=O)CC2)CC[C@@H]2[C@@H]1CC[C@]1([C@H]2CCC1OC(=O)CCC(=O)NC(C(=O)NC(C(=O)O)CCCC)C)C)C
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)C(NC(=O)CCC(=O)OC1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C
• InChI: InChI=1S/C32H48N2O7/c1-5-6-7-25(30(39)40)34-29(38)19(2)33-27(36)12-13-28(37)41-26-11-10-23-22-9-8-20-18-21(35)14-16-31(20,3)24(22)15-17-32(23,26)4/h18-19,22-26H,5-17H2,1-4H3,(H,33,36)(H,34,38)(H,39,40)/t19?,22-,23-,24-,25?,26?,31-,32-/m0/s1
• InChIKey: OFARKSZXSODUMO-AUUPNOSVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-{[(1S,2R,10R,11S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]oxy}-4-oxobutanamido)propanamido]hexanoic acid
• IUPAC Traditional name: 2-[2-(4-{[(1S,2R,10R,11S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]oxy}-4-oxobutanamido)propanamido]hexanoic acid

Database IDs

• PubChem SID: 164265355
• PubChem CID: 16402782

CALCULATED PROPERTIES

• Acid pKa: 4.041876
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.5007117
• LogD (pH = 7.4): 0.8354712
• Log P: 3.9700332
• Molar Refractivity: 152.7954 cm^3
• Polarizability: 60.32969 Å^3
• Polar Surface Area: 138.87 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds