(1S,2R,3R,4S,5S,6S,8R,10R,13S,16S,17R,18R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol

• ChemBase ID: 306288
• Molecular Formular: C24H39NO6
• Molecular Mass: 437.56956
• Monoisotopic Mass: 437.27773797
• SMILES: C1C[C@@]2([C@@H]3[C@]4([C@H]1O)[C@H](N(C2)CC)C([C@@H]3OC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O)COC
• Canonical SMILES: COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@@H](OC)C([C@H]3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O)O
• InChI: InChI=1S/C24H39NO6/c1-5-25-10-22(11-29-2)7-6-15(26)24-13-8-12-14(30-3)9-23(28,16(13)18(12)27)17(21(24)25)19(31-4)20(22)24/h12-21,26-28H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17?,18+,19+,20-,21-,22+,23-,24+/m1/s1
• InChIKey: XRARAKHBJHWUHW-MBVMIALBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,3R,4S,5S,6S,8R,10R,13S,16S,17R,18R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecane-4,8,16-triol
• IUPAC Traditional name: (1S,2R,3R,4S,5S,6S,8R,10R,13S,16S,17R,18R)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecane-4,8,16-triol
• Synonyms: Bullatine B; Neoline

Database IDs

• CAS Number: 466-26-2

CALCULATED PROPERTIES

• Acid pKa: 13.840422
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.762455
• LogD (pH = 7.4): -3.7383876
• Log P: -1.3177845
• Molar Refractivity: 114.2691 cm^3
• Polarizability: 46.07152 Å^3
• Polar Surface Area: 91.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder