(2R,14S,15S)-6-chloro-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase ID: 185252
• Molecular Formular: C20H29ClO2
• Molecular Mass: 336.89606
• Monoisotopic Mass: 336.18560785
• SMILES: [C@@]12(C(=C(C(=O)CC2)Cl)CCC2C1CC[C@]1(C2CC[C@@]1(O)C)C)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1Cl)CCC1C2CC[C@]2(C1CC[C@]2(C)O)C)C
• InChI: InChI=1S/C20H29ClO2/c1-18-9-8-16(22)17(21)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h12-14,23H,4-11H2,1-3H3/t12?,13?,14?,18-,19+,20+/m1/s1
• InChIKey: SOMOGWLYTLQJGT-QMDPVJTKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,14S,15S)-6-chloro-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC Traditional name: (2R,14S,15S)-6-chloro-14-hydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one

Database IDs

• PubChem SID: 164241162
• PubChem CID: 16396231

CALCULATED PROPERTIES

• Acid pKa: 19.309576
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.034952
• LogD (pH = 7.4): 4.034952
• Log P: 4.034952
• Molar Refractivity: 93.8593 cm^3
• Polarizability: 36.9359 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds