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]sulfanyl}acetic acid

• ChemBase ID: 208001
• Molecular Formular: C24H32O5S3
• Molecular Mass: 496.70288
• Monoisotopic Mass: 496.14118712
• SMILES: [C@]12([C@@](C(=O)CSC(=S)SCC(=O)O)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: OC(=O)CSC(=S)SCC(=O)[C@@]1(O)CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C24H32O5S3/c1-22-8-5-15(25)11-14(22)3-4-16-17(22)6-9-23(2)18(16)7-10-24(23,29)19(26)12-31-21(30)32-13-20(27)28/h11,16-18,29H,3-10,12-13H2,1-2H3,(H,27,28)/t16?,17?,18?,22-,23-,24-/m0/s1
• InChIKey: IKRAHARPUOQISU-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]sulfanyl}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]sulfanyl}acetic acid

Database IDs

• PubChem SID: 164263911
• PubChem CID: 16402025

CALCULATED PROPERTIES

• Acid pKa: 3.63326
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0355296
• LogD (pH = 7.4): 1.5676477
• Log P: 4.898792
• Molar Refractivity: 133.5447 cm^3
• Polarizability: 52.69642 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds