2-(4-{[(2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]oxy}-4-oxobutanamido)-3-methylpentanoic acid

• ChemBase ID: 193608
• Molecular Formular: C29H43NO6
• Molecular Mass: 501.65482
• Monoisotopic Mass: 501.3090381
• SMILES: [C@@]12(C(=CC(=O)CC2)CCC2C1CC[C@]1(C2CCC1OC(=O)CCC(=O)NC(C(=O)O)C(CC)C)C)C
• Canonical SMILES: CCC(C(C(=O)O)NC(=O)CCC(=O)OC1CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C)C
• InChI: InChI=1S/C29H43NO6/c1-5-17(2)26(27(34)35)30-24(32)10-11-25(33)36-23-9-8-21-20-7-6-18-16-19(31)12-14-28(18,3)22(20)13-15-29(21,23)4/h16-17,20-23,26H,5-15H2,1-4H3,(H,30,32)(H,34,35)/t17?,20?,21?,22?,23?,26?,28-,29-/m0/s1
• InChIKey: DLEAMLICSMSRRZ-GVTJQDBJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(2R,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)-3-methylpentanoic acid
• IUPAC Traditional name: 2-(4-{[(2R,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)-3-methylpentanoic acid

Database IDs

• PubChem SID: 164249518
• PubChem CID: 16398144

CALCULATED PROPERTIES

• Acid pKa: 3.6784914
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6073644
• LogD (pH = 7.4): 1.1129425
• Log P: 4.426956
• Molar Refractivity: 135.3686 cm^3
• Polarizability: 53.571274 Å^3
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds