(1R,2S,3R,4S,5S,6S,8S,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-2,4,8,16-tetrol

• ChemBase ID: 306301
• Molecular Formular: C24H39NO7
• Molecular Mass: 453.56896
• Monoisotopic Mass: 453.27265259
• 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@]4(C[C@@H]([C@@H]2O)[C@H](C1)OC)O)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@@]4(O)C[C@@H]([C@@H]2O)[C@H](C1)OC)O)O
• InChI: InChI=1S/C24H39NO7/c1-5-25-10-21(11-30-2)7-6-14(26)24-19(21)17(32-4)15(20(24)25)22(28)9-13(31-3)12-8-23(24,29)18(22)16(12)27/h12-20,26-29H,5-11H2,1-4H3/t12-,13+,14+,15?,16+,17+,18-,19-,20-,21+,22+,23+,24-/m1/s1
• InChIKey: COLAMBKEZAEWGO-QFPSUAGYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,3R,4S,5S,6S,8S,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-2,4,8,16-tetrol
• IUPAC Traditional name: (1R,2S,3R,4S,5S,6S,8S,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-2,4,8,16-tetrol
• Synonyms: 10-Hydroxyneoline

Database IDs

• CAS Number: 132362-42-6

CALCULATED PROPERTIES

• Acid pKa: 13.501505
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -5.600665
• LogD (pH = 7.4): -4.3141065
• Log P: -2.216005
• Molar Refractivity: 115.4364 cm^3
• Polarizability: 46.726997 Å^3
• Polar Surface Area: 111.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder