2-[2-({[(2R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-2-phenylacetic acid

• ChemBase ID: 187331
• Molecular Formular: C29H38N2O5
• Molecular Mass: 494.62242
• Monoisotopic Mass: 494.27807233
• SMILES: [C@@]12(C(=CC(=NOCC(=O)NC(C(=O)O)c3ccccc3)CC2)CCC2C1CC[C@]1(C2CCC1O)C)C
• Canonical SMILES: OC1CCC2[C@]1(C)CCC1C2CCC2=CC(=NOCC(=O)NC(c3ccccc3)C(=O)O)CC[C@]12C
• InChI: InChI=1S/C29H38N2O5/c1-28-14-12-20(31-36-17-25(33)30-26(27(34)35)18-6-4-3-5-7-18)16-19(28)8-9-21-22-10-11-24(32)29(22,2)15-13-23(21)28/h3-7,16,21-24,26,32H,8-15,17H2,1-2H3,(H,30,33)(H,34,35)/t21?,22?,23?,24?,26?,28-,29-/m0/s1
• InChIKey: KHHCHMMZQMHIEE-RIZDUNRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-({[(2R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-2-phenylacetic acid
• IUPAC Traditional name: [2-({[(2R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164243241
• PubChem CID: 71753110

CALCULATED PROPERTIES

• Acid pKa: 3.2743332
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.1394365
• LogD (pH = 7.4): 0.7115639
• Log P: 3.332585
• Molar Refractivity: 135.9798 cm^3
• Polarizability: 53.294514 Å^3
• Polar Surface Area: 108.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Z/E & Diastereomers
• Classification: Derivatives & analogs of Natural Compounds