4-[(1-{[(1R,6R,7R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy}-3-{[(1S,6S,7S)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl]oxy}propan-2-yl)amino]butan-1-ol

• ChemBase ID: 170305
• Molecular Formular: C25H41NO11
• Molecular Mass: 531.59314
• Monoisotopic Mass: 531.26796114
• SMILES: N(C(CO[C@@H]1C2O[C@@H](C3[C@@H]1OC(O3)(C)C)OC2)CO[C@H]1C2O[C@H](C3[C@H]1OC(O3)(C)C)OC2)CCCCO
• Canonical SMILES: OCCCCNC(CO[C@@H]1C2CO[C@@H](O2)C2[C@@H]1OC(O2)(C)C)CO[C@H]1C2CO[C@H](O2)C2[C@H]1OC(O2)(C)C
• InChI: InChI=1S/C25H41NO11/c1-24(2)34-18-16(14-11-30-22(32-14)20(18)36-24)28-9-13(26-7-5-6-8-27)10-29-17-15-12-31-23(33-15)21-19(17)35-25(3,4)37-21/h13-23,26-27H,5-12H2,1-4H3/t13?,14?,15?,16-,17+,18-,19+,20?,21?,22-,23+
• InChIKey: SNSVSWBVHRUWFW-UXDAAUNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-{[(1R,6R,7R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.0^2,^6]undecan-7-yl]oxy}-3-{[(1S,6S,7S)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.0^2,^6]undecan-7-yl]oxy}propan-2-yl)amino]butan-1-ol
• IUPAC Traditional name: 4-[(1-{[(1R,6R,7R)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.0^2,^6]undecan-7-yl]oxy}-3-{[(1S,6S,7S)-4,4-dimethyl-3,5,10,11-tetraoxatricyclo[6.2.1.0^2,^6]undecan-7-yl]oxy}propan-2-yl)amino]butan-1-ol
• Synonyms: N-(4-Hydroxybutyl)-1,3-bis-O-(1,6-anhydro-2,3-O-iospropylidene-β-D-mannopyranose)-2-amino-1,3-propanol; N-(4-Hydroxybutyl)-1,3-bis-O-(1,6-anhydro-2,3-O-iospropylidene-β-D-mannopyranose)serinol

Database IDs

• PubChem SID: 164226215
• PubChem CID: 71748911

CALCULATED PROPERTIES

• Acid pKa: 15.972578
• H Acceptors: 12
• H Donor: 2
• LogD (pH = 5.5): -2.5080047
• LogD (pH = 7.4): -1.0885541
• Log P: 0.5604901
• Molar Refractivity: 124.9709 cm^3
• Polarizability: 51.716568 Å^3
• Polar Surface Area: 124.56 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 66-67°C

Safety Information

• Storage Condition: Refrigerator