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

• ChemBase ID: 193434
• Molecular Formular: C21H34O3
• Molecular Mass: 334.49286
• Monoisotopic Mass: 334.25079495
• SMILES: [C@]12(C3C(C4[C@@](C(=O)CC4)(CC3)C)CC[C@H]1CC(CC2)(OC)OC)C
• Canonical SMILES: COC1(OC)CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CCC2=O)C)C
• InChI: InChI=1S/C21H34O3/c1-19-11-12-21(23-3,24-4)13-14(19)5-6-15-16-7-8-18(22)20(16,2)10-9-17(15)19/h14-17H,5-13H2,1-4H3/t14-,15?,16?,17?,19-,20-/m0/s1
• InChIKey: LLKUOQXUUFDONQ-MXRZLSGWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249344
• PubChem CID: 16398095

CALCULATED PROPERTIES

• Acid pKa: 19.96172
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4064507
• LogD (pH = 7.4): 4.4064507
• Log P: 4.4064507
• Molar Refractivity: 94.9994 cm^3
• Polarizability: 37.94714 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds