(2R,7R,15S)-14-acetyl-7,8-dichloro-2,13,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl acetate

• ChemBase ID: 186370
• Molecular Formular: C24H36Cl2O3
• Molecular Mass: 443.44684
• Monoisotopic Mass: 442.20415037
• SMILES: [C@@]12(C(C3C([C@@]4([C@@](C(C3)Cl)(CC(OC(=O)C)CC4)Cl)C)CC2)CC(C1C(=O)C)C)C
• Canonical SMILES: CC(=O)OC1CC[C@]2([C@@](C1)(Cl)C(Cl)CC1C2CC[C@]2(C1CC(C2C(=O)C)C)C)C
• InChI: InChI=1S/C24H36Cl2O3/c1-13-10-19-17-11-20(25)24(26)12-16(29-15(3)28)6-9-23(24,5)18(17)7-8-22(19,4)21(13)14(2)27/h13,16-21H,6-12H2,1-5H3/t13?,16?,17?,18?,19?,20?,21?,22-,23+,24-/m0/s1
• InChIKey: PYBGGSNABBXWHO-FBYJTJOXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,7R,15S)-14-acetyl-7,8-dichloro-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate
• IUPAC Traditional name: (2R,7R,15S)-14-acetyl-7,8-dichloro-2,13,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate

Database IDs

• PubChem SID: 164242280
• PubChem CID: 16396563

CALCULATED PROPERTIES

• Acid pKa: 19.369438
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.1172686
• LogD (pH = 7.4): 5.1172686
• Log P: 5.1172686
• Molar Refractivity: 115.5548 cm^3
• Polarizability: 46.524162 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds