Saponin

• CAS: 8047-15-2
• Catalog Number: ACM8047152
• Category: Other Products
• Molecular Weight: 414.62
• Molecular Formula: C27H42O3
• Synonyms: Quillaja saponin
• IUPAC Name: (2R,4S,5R,10S,13R,14R,18S,20R)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde
• Canonical SMILES: C[C@]1(CCC23COC4([C@H]2C1)CC[C@@H]5[C@]6(CC[C@@H](C(C6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C=O
• InChI: InChI=1S/C58H94O27/c1-52(2)29-7-11-55(5)30(8-12-58-31-15-53(3,22-62)13-14-57(31,23-77-58)32(64)16-56(55,58)6)54(29,4)10-9-33(52)82-50-46(85-51-45(40(71)37(68)27(19-61)80-51)84-49-43(74)39(70)36(67)26(18-60)79-49)44(83-48-42(73)38(69)35(66)25(17-59)78-48)28(21-76-50)81-47-41(72)34(65)24(63)20-75-47/h22,24-51,59-61,63-74H,7-21,23H2,1-6H3/t24-,25-,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+,53-,54+,55-,56+,57?,58?/m1/s1
• InChI Key: MAEBCGDGGATMSC-OSHGGGOQSA-N
• Melting Point: 158 °C
• Density: 1.015-1.020 g/ml
• Solubility: Soluble in cold water
• Appearance: Powder
• Assay: 0.99
• Complexity: 2340
• Covalently-Bonded Unit Count: 1
• Defined Atom Stereocenter Count: 31
• EC Number: 232-462-6
• Exact Mass: 1222.59824772
• Formal Charge: 0
• Hazard Statements: Xi
• Heavy Atom Count: 85
• Hydrogen Bond Acceptor Count: 27
• Hydrogen Bond Donor Count: 15
• Isomeric SMILES: C[C@]1(CCC23COC4([C@H]2C1)CC[C@@H]5[C@]6(CC[C@@H](C(C6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C=O
• Monoisotopic Mass: 1222.59824772
• Packaging: 1 kg
• Physical State: Solid
• Rotatable Bond Count: 14
• Safety Description: 26-37/39-36
• Shipping: Ambient temperature
• Storage Conditions: Room temperature
• Supplemental Hazard Statements: H319-H335
• Symbol: GHS07
• Topological Polar Surface Area: 422 Ų
• XLogP3-AA: -2.7

Custom Q&A

What is the molecular formula of saponin?

The molecular formula of saponin is C58H94O27.

What are some synonyms for saponin?

Some synonyms for saponin include sapogenins, glycosides, and NSC 104795.

What is the molecular weight of saponin?

The molecular weight of saponin is 1223.3 g/mol.

What is the description of saponin?

Saponin is a natural product found in various plants, consisting of a sapogenin as the aglycone moiety and a sugar.

What is the IUPAC name of saponin?

The IUPAC name of saponin is (2R,4S,5R,10S,13R,14R,18S,20R)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.0 1,18 .0 4,17 .0 5,14 .0 8,13 ]tetracosane-20-carbaldehyde.

What is the InChIKey of saponin?

The InChIKey of saponin is MAEBCGDGGATMSC-OSHGGGOQSA-N.

What is the canonical SMILES of saponin?

The canonical SMILES of saponin is CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(CO5)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CCC91C3(CC(C2(C9CC(CC2)(C)C=O)CO1)O)C)C)C.

What is the CAS number for saponin?

The CAS number for saponin is 23643-76-7.

How many hydrogen bond donor counts does saponin have?

Saponin has 15 hydrogen bond donor counts.

What is the XLogP3-AA value of saponin?

The XLogP3-AA value of saponin is -2.7.