(1S,4R,5R,6S,7S,8R,9R,13R,14R,16S,18R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol

• ChemBase ID: 193643
• Molecular Formular: C25H41NO9
• Molecular Mass: 499.59434
• Monoisotopic Mass: 499.2781319
• SMILES: [C@@]123C4[C@](CN(C1[C@H]([C@@]1(C5C2C[C@@]([C@@H]5O)([C@H]([C@@H]1O)OC)O)O)[C@@H]4OC)CC)([C@@H](C[C@@H]3OC)O)COC
• Canonical SMILES: COC[C@@]12CN(CC)C3[C@]4(C2[C@@H](OC)[C@H]3[C@@]2(C3C4C[C@@]([C@@H]3O)([C@H]([C@@H]2O)OC)O)O)[C@H](C[C@H]1O)OC
• InChI: InChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3/t11?,12-,13+,14?,15+,16+,17?,18?,19-,20+,21+,22+,23-,24+,25-/m1/s1
• InChIKey: SQMGCPHFHQGPIF-LVHLKMIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4R,5R,6S,7S,8R,9R,13R,14R,16S,18R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecane-4,5,7,8,14-pentol
• IUPAC Traditional name: (1S,4R,5R,6S,7S,8R,9R,13R,14R,16S,18R)-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecane-4,5,7,8,14-pentol

Database IDs

• PubChem SID: 164249553
• PubChem CID: 16398151

CALCULATED PROPERTIES

• Acid pKa: 12.4368925
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): -6.8490715
• LogD (pH = 7.4): -5.5192432
• Log P: -3.4796457
• Molar Refractivity: 122.8312 cm^3
• Polarizability: 49.955685 Å^3
• Polar Surface Area: 141.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds