(2S,15S)-2,15-dimethyl-14-{[(propan-2-yl)amino]methyl}tetracyclo[8.7.0.02,7.011,15]heptadecan-14-ol hydrochloride

• ChemBase ID: 181481
• Molecular Formular: C23H42ClNO
• Molecular Mass: 384.03868
• Monoisotopic Mass: 383.29549265
• SMILES: [C@@]12(C(C3C([C@@]4(C(CC3)CCCC4)C)CC2)CCC1(CNC(C)C)O)C.Cl
• Canonical SMILES: CC(NCC1(O)CCC2[C@]1(C)CCC1C2CCC2[C@]1(C)CCCC2)C.Cl
• InChI: InChI=1S/C23H41NO.ClH/c1-16(2)24-15-23(25)14-11-20-18-9-8-17-7-5-6-12-21(17,3)19(18)10-13-22(20,23)4;/h16-20,24-25H,5-15H2,1-4H3;1H/t17?,18?,19?,20?,21-,22-,23?;/m0./s1
• InChIKey: OTXXHUILXDUCPG-SZHSVDCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,15S)-2,15-dimethyl-14-{[(propan-2-yl)amino]methyl}tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-ol hydrochloride
• IUPAC Traditional name: (2S,15S)-14-[(isopropylamino)methyl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-ol hydrochloride

Database IDs

• PubChem SID: 164237391
• PubChem CID: 52993184

CALCULATED PROPERTIES

• Acid pKa: 14.002249
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6930152
• LogD (pH = 7.4): 2.1846614
• Log P: 4.9232235
• Molar Refractivity: 104.7431 cm^3
• Polarizability: 42.350372 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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