(1S,2R,10S,11S,14S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5-thiol

• ChemBase ID: 119306
• Molecular Formular: C27H46S
• Molecular Mass: 402.71914
• Monoisotopic Mass: 402.33202247
• SMILES: [C@@]12(C(=CC[C@@H]3[C@@H]1CC[C@]1([C@H]3CC[C@@H]1CCCCCCCC)C)CC(CC2)S)C
• Canonical SMILES: CCCCCCCC[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(C2)S
• InChI: InChI=1S/C27H46S/c1-4-5-6-7-8-9-10-20-12-14-24-23-13-11-21-19-22(28)15-17-27(21,3)25(23)16-18-26(20,24)2/h11,20,22-25,28H,4-10,12-19H2,1-3H3/t20-,22?,23-,24-,25-,26+,27-/m0/s1
• InChIKey: XKCSBVSQDYCBQX-KRMNCHIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10S,11S,14S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-ene-5-thiol
• IUPAC Traditional name: (1S,2R,10S,11S,14S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-ene-5-thiol
• Synonyms: (8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3-thiol

Database IDs

• PubChem SID: 162107802
• PubChem CID: 16394522

CALCULATED PROPERTIES

• Acid pKa: 10.029759
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 8.575567
• LogD (pH = 7.4): 8.5746355
• Log P: 8.57558
• Molar Refractivity: 126.7991 cm^3
• Polarizability: 50.444527 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false