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

• ChemBase ID: 193562
• 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)CC(C)C)C)C
• Canonical SMILES: CC(CC(C(=O)O)NC(=O)CCC(=O)OC1CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C)C
• InChI: InChI=1S/C29H43NO6/c1-17(2)15-23(27(34)35)30-25(32)9-10-26(33)36-24-8-7-21-20-6-5-18-16-19(31)11-13-28(18,3)22(20)12-14-29(21,24)4/h16-17,20-24H,5-15H2,1-4H3,(H,30,32)(H,34,35)/t20?,21?,22?,23?,24?,28-,29-/m0/s1
• InChIKey: LTTOESVXABLSII-ZAXRVODQSA-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)-4-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)-4-methylpentanoic acid

Database IDs

• PubChem SID: 164249472
• PubChem CID: 16398136

CALCULATED PROPERTIES

• Acid pKa: 3.6821861
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.5329833
• LogD (pH = 7.4): 1.0364386
• Log P: 4.349003
• Molar Refractivity: 135.4456 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