(1S,4S,5S,6S,8S,9S,13S,16S)-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol

• ChemBase ID: 119662
• Molecular Formular: C24H39NO5
• Molecular Mass: 421.57016
• Monoisotopic Mass: 421.28282335
• SMILES: [C@@]123C4[C@@H]([C@@]5(C6C1C[C@@H]([C@@H]6O)[C@H](C5)OC)O)CC2[C@](CN4CC)(CC[C@@H]3OC)COC
• Canonical SMILES: COC[C@]12CC[C@@H]([C@@]34C2C[C@@H](C3N(C1)CC)[C@@]1(C2C4C[C@@H]([C@@H]2O)[C@H](C1)OC)O)OC
• InChI: InChI=1S/C24H39NO5/c1-5-25-11-22(12-28-2)7-6-18(30-4)24-14-8-13-16(29-3)10-23(27,19(14)20(13)26)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3/t13-,14?,15+,16+,17?,18+,19?,20+,21?,22+,23+,24-/m1/s1
• InChIKey: BDCURAWBZJMFIK-SAXGWMFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S,5S,6S,8S,9S,13S,16S)-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-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,4S,5S,6S,8S,9S,13S,16S)-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecane-4,8-diol
• Synonyms: (3S,6S,6aS,8S,9S,10S,11aS,12S)-1-ethyl-6,10-dimethoxy-3-(methoxymethyl)tetradecahydro-1H-3,6a,12-(epiethane[1,1,2]triyl)-7,9-methanonaphtho[2,3-b]azocine-8,11a-diol

Database IDs

• PubChem SID: 162107719
• PubChem CID: 16394640

CALCULATED PROPERTIES

• Acid pKa: 13.976865
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.7455952
• LogD (pH = 7.4): -3.0026126
• Log P: -0.2700989
• Molar Refractivity: 113.0374 cm^3
• Polarizability: 45.42479 Å^3
• Polar Surface Area: 71.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true