(2S,7S,15S)-13-amino-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecane-5,14-diol

• ChemBase ID: 189038
• Molecular Formular: C19H33NO2
• Molecular Mass: 307.47082
• Monoisotopic Mass: 307.2511293
• SMILES: [C@@]12(C(C3C([C@@]4([C@@H](CC3)CC(CC4)O)C)CC2)CC(C1O)N)C
• Canonical SMILES: OC1CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CC(C2O)N)C)C
• InChI: InChI=1S/C19H33NO2/c1-18-7-5-12(21)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)22/h11-17,21-22H,3-10,20H2,1-2H3/t11-,12?,13?,14?,15?,16?,17?,18-,19-/m0/s1
• InChIKey: ZUUSQEHYADUJAR-QPNDVXLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,7S,15S)-13-amino-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-5,14-diol
• IUPAC Traditional name: (2S,7S,15S)-13-amino-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-5,14-diol

Database IDs

• PubChem SID: 164244948
• PubChem CID: 16397237

CALCULATED PROPERTIES

• Acid pKa: 14.149918
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.991015
• LogD (pH = 7.4): -0.3339377
• Log P: 2.0219715
• Molar Refractivity: 87.6502 cm^3
• Polarizability: 35.57383 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds