trimethylazanium 4-[(2'S,7'S,9'R,11'S,15'R,16'S)-9'-[(tert-butyldimethylsilyl)oxy]-16'-hydroxy-2',15'-dimethylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecane]-14'-yl]pentyl sulfate

• ChemBase ID: 168551
• Molecular Formular: C35H67NO8SSi
• Molecular Mass: 690.05888
• Monoisotopic Mass: 689.43566564
• SMILES: C1C2(C[C@H]3[C@](C1)(C1C([C@@H](C3)O[Si](C(C)(C)C)(C)C)[C@H]3[C@]([C@H](C1)O)(C(CC3)C(CCCOS(=O)(=O)[O-])C)C)C)OCCO2.[NH+](C)(C)C
• Canonical SMILES: CC(C1CC[C@@H]2[C@]1(C)[C@@H](O)CC1C2[C@@H](C[C@@H]2[C@]1(C)CCC1(C2)OCCO1)O[Si](C(C)(C)C)(C)C)CCCOS(=O)(=O)[O-].C[NH+](C)C
• InChI: InChI=1S/C32H58O8SSi.C3H9N/c1-21(10-9-15-39-41(34,35)36)23-11-12-24-28-25(19-27(33)31(23,24)6)30(5)13-14-32(37-16-17-38-32)20-22(30)18-26(28)40-42(7,8)29(2,3)4;1-4(2)3/h21-28,33H,9-20H2,1-8H3,(H,34,35,36);1-3H3/t21?,22-,23?,24-,25?,26+,27-,28?,30-,31+;/m0./s1
• InChIKey: GDVOWETXYQETSB-KHOODTSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethylazanium 4-[(2'S,7'S,9'R,11'S,15'R,16'S)-9'-[(tert-butyldimethylsilyl)oxy]-16'-hydroxy-2',15'-dimethylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-14'-yl]pentyl sulfate
• IUPAC Traditional name: trimethylammonium 4-[(2'S,7'S,9'R,11'S,15'R,16'S)-9'-[(tert-butyldimethylsilyl)oxy]-16'-hydroxy-2',15'-dimethylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-14'-yl]pentyl sulfate
• Synonyms: 3,3-Ethylenedioxy-7α-tert-butyldimethylsiloxy-petromyzonal-24-sulfate, Trimethylamine Salt

Database IDs

• PubChem SID: 162262683
• PubChem CID: 57370051

CALCULATED PROPERTIES

• Acid pKa: -1.4676343
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.413409
• LogD (pH = 7.4): 3.4134002
• Log P: 4.211941
• Molar Refractivity: 158.9923 cm^3
• Polarizability: 66.900635 Å^3
• Polar Surface Area: 114.35 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: White Solid