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

• ChemBase ID: 202157
• Molecular Formular: C21H40Cl2N2O
• Molecular Mass: 407.4611
• Monoisotopic Mass: 406.25176927
• SMILES: [C@]12(C3C(C4[C@](CC3)(C(CC4)NCCN)C)CC[C@H]1CC(CC2)O)C.Cl.Cl
• Canonical SMILES: NCCNC1CCC2[C@]1(C)CCC1C2CC[C@@H]2[C@]1(C)CCC(C2)O.Cl.Cl
• InChI: InChI=1S/C21H38N2O.2ClH/c1-20-9-7-15(24)13-14(20)3-4-16-17-5-6-19(23-12-11-22)21(17,2)10-8-18(16)20;;/h14-19,23-24H,3-13,22H2,1-2H3;2*1H/t14-,15?,16?,17?,18?,19?,20-,21-;;/m0../s1
• InChIKey: CHBIILVRZXNUHX-GLKKBQAYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258067
• PubChem CID: 52993911

CALCULATED PROPERTIES

• Acid pKa: 18.296396
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.2188814
• LogD (pH = 7.4): -0.29075634
• Log P: 2.7324717
• Molar Refractivity: 99.0131 cm^3
• Polarizability: 40.182518 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl
• Classification: Rare Derivatives of Natural Compounds