(2R,15S)-14-acetyl-13-isothiocyanato-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl acetate

• ChemBase ID: 197661
• Molecular Formular: C24H33NO3S
• Molecular Mass: 415.58872
• Monoisotopic Mass: 415.21811492
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)CC(OC(=O)C)CC4)C)CC2)CC(C1C(=O)C)N=C=S)C
• Canonical SMILES: S=C=NC1CC2[C@](C1C(=O)C)(C)CCC1C2CC=C2[C@]1(C)CCC(C2)OC(=O)C
• InChI: InChI=1S/C24H33NO3S/c1-14(26)22-21(25-13-29)12-20-18-6-5-16-11-17(28-15(2)27)7-9-23(16,3)19(18)8-10-24(20,22)4/h5,17-22H,6-12H2,1-4H3/t17?,18?,19?,20?,21?,22?,23-,24-/m0/s1
• InChIKey: OTQCKYVOOJVJQT-DCLVKWIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,15S)-14-acetyl-13-isothiocyanato-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate
• IUPAC Traditional name: (2R,15S)-14-acetyl-13-isothiocyanato-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate

Database IDs

• PubChem SID: 164253571
• PubChem CID: 16399012

CALCULATED PROPERTIES

• Acid pKa: 19.197212
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3799
• LogD (pH = 7.4): 4.3799
• Log P: 4.3799
• Molar Refractivity: 117.4915 cm^3
• Polarizability: 46.489243 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds