(2R,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-{[(1S,2S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy}-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

• ChemBase ID: 129571
• Molecular Formular: C45H73NO15
• Molecular Mass: 868.05882
• Monoisotopic Mass: 867.49802064
• SMILES: C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6CC(CC[C@]6(C)[C@H]5CC[C@]34C)O[C@H]3[C@@H]([C@H]([C@H]([C@@H](CO)O3)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](CO)O3)O)O)O)O[C@@H]3[C@@H]([C@@H]([C@H]([C@H](C)O3)O)O)O)N2C1
• Canonical SMILES: OC[C@H]1O[C@@H](OC2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@@H]3[C@H](C)[C@@H]3N4C[C@H](CC3)C)C)C2)C)[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23?,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41+,42-,43+,44-,45-/m0/s1
• InChIKey: ZGVSETXHNHBTRK-WWELWOLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-{[(1S,2S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^2,^1^1.0^5,^1^0.0^1^5,^2^3.0^1^7,^2^2]tetracos-4-en-7-yl]oxy}-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
• IUPAC Traditional name: (2R,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-{[(1S,2S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^2,^1^1.0^5,^1^0.0^1^5,^2^3.0^1^7,^2^2]tetracos-4-en-7-yl]oxy}-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
• Synonyms: Solanine

Database IDs

• CAS Number: 20562-02-1
• PubChem SID: 162223861
• PubChem CID: 6537493
• Chemspider ID: 5020632
• Unique Ingredient Identifier: 3FYV8328OK
• Wikipedia Title: Solanine

CALCULATED PROPERTIES

• Acid pKa: 12.220431
• H Acceptors: 16
• H Donor: 9
• LogD (pH = 5.5): -2.8843036
• LogD (pH = 7.4): -2.8725855
• Log P: -0.43480128
• Molar Refractivity: 216.5536 cm^3
• Polarizability: 88.27578 Å^3
• Polar Surface Area: 240.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: white crystalline solid
• Melting Point: 271 - 273 °C