(1S,2R,3R,4S,5S,8S,9S,13R,16S,17R)-11-ethyl-16-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol

• ChemBase ID: 217464
• Molecular Formular: C22H35NO3
• Molecular Mass: 361.5182
• Monoisotopic Mass: 361.26169399
• SMILES: [C@@]123C4[C@@H]([C@@]5([C@@H]6[C@H]1C[C@@H]([C@@H]6O)CC5)O)C[C@@H]2[C@](CN4CC)(CC[C@@H]3OC)C
• Canonical SMILES: CO[C@H]1CC[C@@]2([C@@H]3[C@]41C(N(C2)CC)[C@H](C3)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)CC1)O)C
• InChI: InChI=1S/C22H35NO3/c1-4-23-11-20(2)7-6-16(26-3)22-13-9-12-5-8-21(25,17(13)18(12)24)14(19(22)23)10-15(20)22/h12-19,24-25H,4-11H2,1-3H3/t12-,13+,14-,15?,16-,17?,18-,19?,20-,21-,22+/m0/s1
• InChIKey: HYRPLPZQZOSPPF-HHKJRNMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,3R,4S,5S,8S,9S,13R,16S,17R)-11-ethyl-16-methoxy-13-methyl-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecane-4,8-diol
• IUPAC Traditional name: (1S,2R,3R,4S,5S,8S,9S,13R,16S,17R)-11-ethyl-16-methoxy-13-methyl-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecane-4,8-diol

Database IDs

• PubChem SID: 164273374
• PubChem CID: 16407492

CALCULATED PROPERTIES

• Acid pKa: 14.060626
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3405068
• LogD (pH = 7.4): -1.7101467
• Log P: 1.142375
• Molar Refractivity: 100.2332 cm^3
• Polarizability: 40.33476 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds