(2S,5R,7S,15S)-5-chloro-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-one

• ChemBase ID: 189773
• Molecular Formular: C19H29ClO
• Molecular Mass: 308.88596
• Monoisotopic Mass: 308.19069323
• SMILES: [C@]12(C3C(C4[C@@](C(=O)CC4)(CC3)C)CC[C@H]1C[C@@H](CC2)Cl)C
• Canonical SMILES: Cl[C@@H]1CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CCC2=O)C)C
• InChI: InChI=1S/C19H29ClO/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3/t12-,13+,14?,15?,16?,18-,19-/m0/s1
• InChIKey: JBTQLUUOBPYIPP-KMMCVRKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5R,7S,15S)-5-chloro-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-one
• IUPAC Traditional name: (2S,5R,7S,15S)-5-chloro-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-one

Database IDs

• PubChem SID: 164245683
• PubChem CID: 16397355

CALCULATED PROPERTIES

• Acid pKa: 19.96172
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.1218762
• LogD (pH = 7.4): 5.1218762
• Log P: 5.1218762
• Molar Refractivity: 86.8599 cm^3
• Polarizability: 34.69501 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds