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

• ChemBase ID: 193459
• Molecular Formular: C19H29N3O
• Molecular Mass: 315.45306
• Monoisotopic Mass: 315.23106256
• SMILES: [C@]12(C3C(C4[C@@](C(=O)CC4)(CC3)C)CC[C@H]1CC(N=[N+]=[N-])CC2)C
• Canonical SMILES: [N-]=[N+]=NC1CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CCC2=O)C)C
• InChI: InChI=1S/C19H29N3O/c1-18-9-7-13(21-22-20)11-12(18)3-4-14-15-5-6-17(23)19(15,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3/t12-,13?,14?,15?,16?,18-,19-/m0/s1
• InChIKey: WRRHJVBXSKFWKX-HXANRJASSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249369
• PubChem CID: 16398103

CALCULATED PROPERTIES

• Acid pKa: 19.96172
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.473583
• LogD (pH = 7.4): 4.473583
• Log P: 4.587629
• Molar Refractivity: 90.1014 cm^3
• Polarizability: 35.136673 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds