(2R,3R,4S,5S,6S,8S,10S,13R,17R)-11-ethyl-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol

• ChemBase ID: 205182
• Molecular Formular: C22H35NO4
• Molecular Mass: 377.5176
• Monoisotopic Mass: 377.25660861
• SMILES: C123[C@@H]4C([C@@]5([C@@H]6[C@H]1C[C@@H]([C@@H]6O)[C@H](C5)OC)O)C[C@@H]2[C@H](CN4CC)CCC3OC
• Canonical SMILES: CO[C@H]1C[C@@]2(O)[C@H]3[C@H]([C@@H]1C[C@H]3C13[C@@H]4C2C[C@@H]1[C@H](CN4CC)CCC3OC)O
• InChI: InChI=1S/C22H35NO4/c1-4-23-10-11-5-6-17(27-3)22-13(11)8-15(20(22)23)21(25)9-16(26-2)12-7-14(22)18(21)19(12)24/h11-20,24-25H,4-10H2,1-3H3/t11?,12?,13?,14-,15?,16+,17?,18?,19+,20+,21+,22?/m1/s1
• InChIKey: VCOQRRVEIUTMFC-FUJSYZFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4S,5S,6S,8S,10S,13R,17R)-11-ethyl-6,16-dimethoxy-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: (2R,3R,4S,5S,6S,8S,10S,13R,17R)-11-ethyl-6,16-dimethoxy-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: 164261092
• PubChem CID: 44891342

CALCULATED PROPERTIES

• Acid pKa: 13.976902
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4921775
• LogD (pH = 7.4): -2.8419428
• Log P: -0.0104551045
• Molar Refractivity: 102.1134 cm^3
• Polarizability: 41.03916 Å^3
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds