(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-2-[(1'R,2R,2'S,4'S,5R,7'S,8'S,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosan]-18'-en-8'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

• ChemBase ID: 304016
• Molecular Formular: C51H82O21
• Molecular Mass: 1031.18418
• Monoisotopic Mass: 1030.53485964
• SMILES: C1[C@@H](CC2=CC[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3C[C@H]2[C@@]1([C@@H]([C@@]1(O2)OC[C@@H](CC1)C)C)O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)C)O)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3CC[C@]3([C@H]4C[C@H]4[C@]3(O)[C@H](C)[C@]3(O4)CC[C@H](CO3)C)C)C2)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C51H82O21/c1-20-10-15-50(63-19-20)24(5)51(62)31(72-50)17-29-27-9-8-25-16-26(11-13-48(25,6)28(27)12-14-49(29,51)7)67-47-43(71-45-38(59)35(56)33(54)22(3)65-45)40(61)42(30(18-52)68-47)70-46-39(60)36(57)41(23(4)66-46)69-44-37(58)34(55)32(53)21(2)64-44/h8,20-24,26-47,52-62H,9-19H2,1-7H3/t20-,21+,22+,23+,24-,26+,27-,28+,29+,30-,31+,32+,33+,34-,35-,36+,37-,38-,39-,40+,41+,42-,43-,44+,45+,46+,47-,48+,49+,50-,51-/m1/s1
• InChIKey: FBFJAXUYHGSVFN-IYUYFXHASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-2-[(1'R,2R,2'S,4'S,5R,7'S,8'S,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosan]-18'-en-8'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
• IUPAC Traditional name: (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-2-[(1'R,2R,2'S,4'S,5R,7'S,8'S,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosan]-18'-en-8'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
• Synonyms: Pennogenin tetraglycoside; Chonglou Saponin VII

Database IDs

• CAS Number: 68124-04-9

CALCULATED PROPERTIES

• Acid pKa: 11.754274
• H Acceptors: 21
• H Donor: 11
• LogD (pH = 5.5): 0.3203331
• LogD (pH = 7.4): 0.32031417
• Log P: 0.32033336
• Molar Refractivity: 246.2243 cm^3
• Polarizability: 101.29637 Å^3
• Polar Surface Area: 314.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder