(1S,2R,10S,11S,14R,15S,17S)-14-(2-{[(tert-butylsulfanyl)methanethioyl]sulfanyl}acetyl)-14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-one

• ChemBase ID: 207831
• Molecular Formular: C26H36O4S3
• Molecular Mass: 508.75664
• Monoisotopic Mass: 508.17757263
• SMILES: [C@]12([C@@](C(=O)CSC(=S)SC(C)(C)C)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)C=C3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: S=C(SC(C)(C)C)SCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C
• InChI: InChI=1S/C26H36O4S3/c1-23(2,3)33-22(31)32-14-20(29)26(30)11-9-18-17-7-6-15-12-16(27)8-10-24(15,4)21(17)19(28)13-25(18,26)5/h8,10,12,17-19,21,28,30H,6-7,9,11,13-14H2,1-5H3/t17-,18-,19-,21+,24-,25-,26-/m0/s1
• InChIKey: TYNSGLOXNJFAFV-XDANTLIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10S,11S,14R,15S,17S)-14-(2-{[(tert-butylsulfanyl)methanethioyl]sulfanyl}acetyl)-14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one
• IUPAC Traditional name: (1S,2R,10S,11S,14R,15S,17S)-14-(2-{[(tert-butylsulfanyl)methanethioyl]sulfanyl}acetyl)-14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one

Database IDs

• PubChem SID: 164263741
• PubChem CID: 16401944

CALCULATED PROPERTIES

• Acid pKa: 12.657382
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.163827
• LogD (pH = 7.4): 5.1638246
• Log P: 5.163827
• Molar Refractivity: 143.9515 cm^3
• Polarizability: 56.23011 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds