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

• ChemBase ID: 207893
• Molecular Formular: C25H36O4S
• Molecular Mass: 432.61594
• Monoisotopic Mass: 432.23343063
• SMILES: [C@]12([C@@](C(=O)CSC(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: O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@]2(O)C(=O)CSC(C)(C)C)C)C
• InChI: InChI=1S/C25H36O4S/c1-22(2,3)30-14-20(28)25(29)11-9-18-17-7-6-15-12-16(26)8-10-23(15,4)21(17)19(27)13-24(18,25)5/h8,10,12,17-19,21,27,29H,6-7,9,11,13-14H2,1-5H3/t17-,18-,19-,21+,23-,24-,25-/m0/s1
• InChIKey: FOCRXWDRYSGWEY-ZDNLTBNJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10S,11S,14R,15S,17S)-14-[2-(tert-butylsulfanyl)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)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: 164263803
• PubChem CID: 16401977

CALCULATED PROPERTIES

• Acid pKa: 12.658312
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4464383
• LogD (pH = 7.4): 3.446436
• Log P: 3.4464383
• Molar Refractivity: 123.2245 cm^3
• Polarizability: 47.82621 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds