2-{[({2-[(2R,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl}sulfanyl)methanethioyl]amino}acetic acid

• ChemBase ID: 192029
• Molecular Formular: C24H33NO5S2
• Molecular Mass: 479.65252
• Monoisotopic Mass: 479.18001516
• SMILES: [C@]12([C@@](C(=O)CSC(=S)NCC(=O)O)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: OC(=O)CNC(=S)SCC(=O)[C@@]1(O)CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C24H33NO5S2/c1-22-8-5-15(26)11-14(22)3-4-16-17(22)6-9-23(2)18(16)7-10-24(23,30)19(27)13-32-21(31)25-12-20(28)29/h11,16-18,30H,3-10,12-13H2,1-2H3,(H,25,31)(H,28,29)/t16?,17?,18?,22-,23-,24-/m0/s1
• InChIKey: WJZAIXAIFJQAJF-NKTSCJDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[({2-[(2R,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl}sulfanyl)methanethioyl]amino}acetic acid
• IUPAC Traditional name: {[({2-[(2R,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl}sulfanyl)methanethioyl]amino}acetic acid

Database IDs

• PubChem SID: 164247939
• PubChem CID: 16397778

CALCULATED PROPERTIES

• Acid pKa: 3.4766977
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7079583
• LogD (pH = 7.4): 0.09816495
• Log P: 3.7263358
• Molar Refractivity: 129.0512 cm^3
• Polarizability: 50.73831 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds