2-{2-[2-({[(2R,14R,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]propanamido}-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 213483
• Molecular Formular: C31H45N3O6S
• Molecular Mass: 587.7705
• Monoisotopic Mass: 587.30290718
• SMILES: [C@@]12(C(=C/C(=N/OCC(=O)NC(C(=O)NC(C(=O)O)CCSC)C)/CC2)CCC2C1CC[C@]1(C2CC[C@]1(C#C)O)C)C
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)C(NC(=O)CO/N=C/1\CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@@]2(O)C#C)C)C)C
• InChI: InChI=1S/C31H45N3O6S/c1-6-31(39)15-11-24-22-8-7-20-17-21(9-13-29(20,3)23(22)10-14-30(24,31)4)34-40-18-26(35)32-19(2)27(36)33-25(28(37)38)12-16-41-5/h1,17,19,22-25,39H,7-16,18H2,2-5H3,(H,32,35)(H,33,36)(H,37,38)/t19?,22?,23?,24?,25?,29-,30-,31-/m0/s1
• InChIKey: FWMWFDLLCADIPD-UAXINYFGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-({[(2R,14R,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]propanamido}-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-{2-[2-({[(2R,14R,15S)-14-ethynyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]propanamido}-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164269393
• PubChem CID: 16405074

CALCULATED PROPERTIES

• Acid pKa: 3.863456
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 1.1320765
• LogD (pH = 7.4): -0.35533708
• Log P: 2.3626547
• Molar Refractivity: 157.9717 cm^3
• Polarizability: 61.64934 Å^3
• Polar Surface Area: 137.32 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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