(2S,3R,4S,5R)-2-{[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy}oxane-3,4,5-triol

• ChemBase ID: 304541
• Molecular Formular: C35H56O9
• Molecular Mass: 620.81374
• Monoisotopic Mass: 620.39243337
• SMILES: C1[C@@H](C([C@H]2[C@]3(C1)[C@]1([C@@H](CC2)[C@]2([C@](CC1)([C@@H]1[C@]4([C@@H]2O)O[C@@H](C[C@H]1C)[C@H](O4)C(C)(C)O)C)C)C3)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O
• Canonical SMILES: O[C@H]1[C@H](O)CO[C@H]([C@@H]1O)O[C@H]1CC[C@]23[C@H](C1(C)C)CC[C@@H]1[C@@]3(C2)CC[C@]2([C@@]1(C)[C@@H](O)[C@@]13[C@@H]2[C@H](C)C[C@H](O1)[C@H](O3)C(O)(C)C)C
• InChI: InChI=1S/C35H56O9/c1-17-14-19-26(30(4,5)40)44-35(43-19)25(17)31(6)12-13-34-16-33(34)11-10-22(42-27-24(38)23(37)18(36)15-41-27)29(2,3)20(33)8-9-21(34)32(31,7)28(35)39/h17-28,36-40H,8-16H2,1-7H3/t17-,18-,19-,20+,21+,22+,23+,24-,25-,26+,27+,28-,31-,32-,33-,34+,35+/m1/s1
• InChIKey: BTPYUWOBZFGKAI-XYGBCAHESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5R)-2-{[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0^1,^1^8.0^3,^1^7.0^4,^1^4.0^7,^1^2.0^1^2,^1^4]tetracosan-9-yl]oxy}oxane-3,4,5-triol
• IUPAC Traditional name: (2S,3R,4S,5R)-2-{[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0^1,^1^8.0^3,^1^7.0^4,^1^4.0^7,^1^2.0^1^2,^1^4]tetracosan-9-yl]oxy}oxane-3,4,5-triol
• Synonyms: Cimigenoside

Database IDs

• CAS Number: 27994-11-2

CALCULATED PROPERTIES

• Acid pKa: 12.147229
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): 2.9834306
• LogD (pH = 7.4): 2.983423
• Log P: 2.9834306
• Molar Refractivity: 159.4954 cm^3
• Polarizability: 65.30311 Å^3
• Polar Surface Area: 138.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder