2-(4-{[(2S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]oxy}-4-oxobutanamido)-3-sulfanylpropanoic acid

• ChemBase ID: 199849
• Molecular Formular: C26H39NO6S
• Molecular Mass: 493.65596
• Monoisotopic Mass: 493.24980897
• SMILES: [C@@]12(C(C3C([C@@]4(C(CC(=O)CC4)CC3)C)CC2)CCC1OC(=O)CCC(=O)NC(C(=O)O)CS)C
• Canonical SMILES: SCC(C(=O)O)NC(=O)CCC(=O)OC1CCC2[C@]1(C)CCC1C2CCC2[C@]1(C)CCC(=O)C2
• InChI: InChI=1S/C26H39NO6S/c1-25-11-9-16(28)13-15(25)3-4-17-18-5-6-21(26(18,2)12-10-19(17)25)33-23(30)8-7-22(29)27-20(14-34)24(31)32/h15,17-21,34H,3-14H2,1-2H3,(H,27,29)(H,31,32)/t15?,17?,18?,19?,20?,21?,25-,26-/m0/s1
• InChIKey: HZWGULSLCDETLM-IYZBSHQKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(2S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]oxy}-4-oxobutanamido)-3-sulfanylpropanoic acid
• IUPAC Traditional name: 2-(4-{[(2S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]oxy}-4-oxobutanamido)-3-sulfanylpropanoic acid

Database IDs

• PubChem SID: 164255759
• PubChem CID: 16399495

CALCULATED PROPERTIES

• Acid pKa: 3.4058235
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1072602
• LogD (pH = 7.4): -0.21305616
• Log P: 3.1892788
• Molar Refractivity: 128.6716 cm^3
• Polarizability: 51.373512 Å^3
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds