N-[(2S,7S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2-(morpholin-4-yl)acetamide hydrochloride

• ChemBase ID: 187060
• Molecular Formular: C25H43ClN2O3
• Molecular Mass: 455.07352
• Monoisotopic Mass: 454.29622093
• SMILES: [C@@]12(C(C3C([C@@]4([C@@H](CC3)CC(CC4)O)C)CC2)CCC1NC(=O)CN1CCOCC1)C.Cl
• Canonical SMILES: OC1CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CCC2NC(=O)CN1CCOCC1)C)C.Cl
• InChI: InChI=1S/C25H42N2O3.ClH/c1-24-9-7-18(28)15-17(24)3-4-19-20-5-6-22(25(20,2)10-8-21(19)24)26-23(29)16-27-11-13-30-14-12-27;/h17-22,28H,3-16H2,1-2H3,(H,26,29);1H/t17-,18?,19?,20?,21?,22?,24-,25-;/m0./s1
• InChIKey: IAVQKCWQFFALCI-SSOZFSAFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S,7S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2-(morpholin-4-yl)acetamide hydrochloride
• IUPAC Traditional name: N-[(2S,7S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2-(morpholin-4-yl)acetamide hydrochloride

Database IDs

• PubChem SID: 164242970
• PubChem CID: 52993497

CALCULATED PROPERTIES

• Acid pKa: 15.639919
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3684335
• LogD (pH = 7.4): 2.5851216
• Log P: 2.5887196
• Molar Refractivity: 118.236 cm^3
• Polarizability: 47.176327 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds