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

• ChemBase ID: 193509
• Molecular Formular: C26H40N2O5S
• Molecular Mass: 492.6712
• Monoisotopic Mass: 492.26579339
• SMILES: [C@@]12(C(=CC(=NOCC(=O)NC(C(=O)O)CCSC)CC2)CCC2C1CC[C@]1(C2CCC1O)C)C
• Canonical SMILES: C[C@@]12CCC(=NOCC(=O)NC(C(=O)O)CCSC)C=C2CCC2C1CC[C@]1(C2CCC1O)C
• InChI: InChI=1S/C26H40N2O5S/c1-25-11-8-17(28-33-15-23(30)27-21(24(31)32)10-13-34-3)14-16(25)4-5-18-19-6-7-22(29)26(19,2)12-9-20(18)25/h14,18-22,29H,4-13,15H2,1-3H3,(H,27,30)(H,31,32)/t18?,19?,20?,21?,22?,25-,26-/m0/s1
• InChIKey: ANTSSEGIZVIIFB-PGFDTMBTSA-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]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional 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]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164249419
• PubChem CID: 71753146

CALCULATED PROPERTIES

• Acid pKa: 3.9409604
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.5425218
• LogD (pH = 7.4): 0.04049264
• Log P: 2.721919
• Molar Refractivity: 133.2045 cm^3
• Polarizability: 52.309532 Å^3
• Polar Surface Area: 108.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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