(2S,7S,15S)-14-[(2-hydroxyethyl)amino]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-ol

• ChemBase ID: 189393
• Molecular Formular: C21H37NO2
• Molecular Mass: 335.52398
• Monoisotopic Mass: 335.28242943
• SMILES: [C@]12(C3C(C4[C@](CC3)(C(CC4)NCCO)C)CC[C@H]1CC(CC2)O)C
• Canonical SMILES: OCCNC1CCC2[C@]1(C)CCC1C2CC[C@@H]2[C@]1(C)CCC(C2)O
• InChI: InChI=1S/C21H37NO2/c1-20-9-7-15(24)13-14(20)3-4-16-17-5-6-19(22-11-12-23)21(17,2)10-8-18(16)20/h14-19,22-24H,3-13H2,1-2H3/t14-,15?,16?,17?,18?,19?,20-,21-/m0/s1
• InChIKey: CYTBXDOJKXVHPC-SIZRDHNSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245303
• PubChem CID: 16397313

CALCULATED PROPERTIES

• Acid pKa: 15.601757
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.38812578
• LogD (pH = 7.4): 0.16561703
• Log P: 2.8393533
• Molar Refractivity: 97.3556 cm^3
• Polarizability: 39.26014 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds