(2S,5R,7S,14R,15S)-2,15-dimethyl-14-(methylamino)tetracyclo[8.7.0.02,7.011,15]heptadecan-5-ol hydrochloride

• ChemBase ID: 198960
• Molecular Formular: C20H36ClNO
• Molecular Mass: 341.95894
• Monoisotopic Mass: 341.24854246
• SMILES: [C@]12(C3C(C4[C@](CC3)([C@@H](CC4)NC)C)CC[C@H]1C[C@@H](CC2)O)C.Cl
• Canonical SMILES: CN[C@@H]1CCC2[C@]1(C)CCC1C2CC[C@@H]2[C@]1(C)CC[C@H](C2)O.Cl
• InChI: InChI=1S/C20H35NO.ClH/c1-19-10-8-14(22)12-13(19)4-5-15-16-6-7-18(21-3)20(16,2)11-9-17(15)19;/h13-18,21-22H,4-12H2,1-3H3;1H/t13-,14+,15?,16?,17?,18+,19-,20-;/m0./s1
• InChIKey: VABBIYNIGCZPLW-APTGTQFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5R,7S,14R,15S)-2,15-dimethyl-14-(methylamino)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-ol hydrochloride
• IUPAC Traditional name: (2S,5R,7S,14R,15S)-2,15-dimethyl-14-(methylamino)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-ol hydrochloride

Database IDs

• PubChem SID: 164254870
• PubChem CID: 52993858

CALCULATED PROPERTIES

• Acid pKa: 18.296396
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.29220986
• LogD (pH = 7.4): 0.5611101
• Log P: 3.5294554
• Molar Refractivity: 91.0633 cm^3
• Polarizability: 36.81407 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds