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]pentanoic acid

• ChemBase ID: 210729
• Molecular Formular: C31H46N2O7
• Molecular Mass: 558.70614
• Monoisotopic Mass: 558.33050182
• 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)CCC)C)C)C
• Canonical SMILES: CCCC(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/C31H46N2O7/c1-5-6-24(29(38)39)33-28(37)18(2)32-26(35)11-12-27(36)40-25-10-9-22-21-8-7-19-17-20(34)13-15-30(19,3)23(21)14-16-31(22,25)4/h17-18,21-25H,5-16H2,1-4H3,(H,32,35)(H,33,37)(H,38,39)/t18?,21-,22-,23-,24?,25?,30-,31-/m0/s1
• InChIKey: MOQBXSZFXHLQET-PUSYBKLGSA-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]pentanoic 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]pentanoic acid

Database IDs

• PubChem SID: 164266639
• PubChem CID: 16403458

CALCULATED PROPERTIES

• Acid pKa: 3.9824297
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.9991059
• LogD (pH = 7.4): 0.35640168
• Log P: 3.5254645
• Molar Refractivity: 148.1944 cm^3
• Polarizability: 58.495365 Å^3
• Polar Surface Area: 138.87 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds