(2S,7S,14S,15S)-14-formamido-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl formate

• ChemBase ID: 193409
• Molecular Formular: C21H33NO3
• Molecular Mass: 347.49162
• Monoisotopic Mass: 347.24604392
• SMILES: [C@]12(C3C(C4[C@](CC3)([C@H](CC4)NC=O)C)CC[C@H]1CC(CC2)OC=O)C
• Canonical SMILES: O=CN[C@H]1CCC2[C@]1(C)CCC1C2CC[C@@H]2[C@]1(C)CCC(C2)OC=O
• InChI: InChI=1S/C21H33NO3/c1-20-9-7-15(25-13-24)11-14(20)3-4-16-17-5-6-19(22-12-23)21(17,2)10-8-18(16)20/h12-19H,3-11H2,1-2H3,(H,22,23)/t14-,15?,16?,17?,18?,19-,20-,21-/m0/s1
• InChIKey: FFINRYRFPXXAGN-VSVNSEFISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249319
• PubChem CID: 16398087

CALCULATED PROPERTIES

• Acid pKa: 16.252975
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2594433
• LogD (pH = 7.4): 3.2594495
• Log P: 3.2594497
• Molar Refractivity: 95.903 cm^3
• Polarizability: 38.4678 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds