{[(1S,2S,5S,7S,10R,11S,14Z,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-ylidene]amino}thiourea

• ChemBase ID: 208399
• Molecular Formular: C20H33N3OS
• Molecular Mass: 363.56052
• Monoisotopic Mass: 363.23443369
• SMILES: [C@]12([C@@H]3[C@H]([C@H]4[C@@](/C(=N\NC(=S)N)/CC4)(CC3)C)CC[C@H]1C[C@H](CC2)O)C
• Canonical SMILES: O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC/C/2=N/NC(=S)N)C)C
• InChI: InChI=1S/C20H33N3OS/c1-19-9-7-13(24)11-12(19)3-4-14-15-5-6-17(22-23-18(21)25)20(15,2)10-8-16(14)19/h12-16,24H,3-11H2,1-2H3,(H3,21,23,25)/b22-17-/t12-,13-,14-,15-,16-,19-,20-/m0/s1
• InChIKey: LYALGFDSSRNLPA-MNPUUQJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(1S,2S,5S,7S,10R,11S,14Z,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-ylidene]amino}thiourea
• IUPAC Traditional name: [(1S,2S,5S,7S,10R,11S,14Z,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-ylidene]aminothiourea

Database IDs

• PubChem SID: 164264309
• PubChem CID: 16402225

CALCULATED PROPERTIES

• Acid pKa: 11.722948
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.7464988
• LogD (pH = 7.4): 3.7468152
• Log P: 3.7468207
• Molar Refractivity: 105.3995 cm^3
• Polarizability: 41.712105 Å^3
• Polar Surface Area: 70.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds