5-[2-({[(1S,2R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]pentanoic acid

• ChemBase ID: 208060
• Molecular Formular: C28H42N2O6
• Molecular Mass: 502.64288
• Monoisotopic Mass: 502.30428707
• SMILES: [C@]12([C@](CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=NOCC(=O)NCCCCC(=O)O)CC3)CC1)C)CC2)(C(=O)C)O)C
• Canonical SMILES: O=C(CON=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C)NCCCCC(=O)O
• InChI: InChI=1S/C28H42N2O6/c1-18(31)28(35)14-11-23-21-8-7-19-16-20(9-12-26(19,2)22(21)10-13-27(23,28)3)30-36-17-24(32)29-15-5-4-6-25(33)34/h16,21-23,35H,4-15,17H2,1-3H3,(H,29,32)(H,33,34)/t21-,22+,23+,26+,27+,28+/m1/s1
• InChIKey: ASSDFWWHWGKDER-FPDMQFDYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-({[(1S,2R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]pentanoic acid
• IUPAC Traditional name: 5-[2-({[(1S,2R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]pentanoic acid

Database IDs

• PubChem SID: 164263970
• PubChem CID: 71753195

CALCULATED PROPERTIES

• Acid pKa: 4.2333336
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.7417611
• LogD (pH = 7.4): 0.0518686
• Log P: 2.7445586
• Molar Refractivity: 135.3528 cm^3
• Polarizability: 53.018852 Å^3
• Polar Surface Area: 125.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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