(2S,3S,4S,5R,6R)-6-[[(1R,2R,4S,5R,10S,13R,14R,17S,21R,22R,23S)-21-benzoyloxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-(3-phenylpropanoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

C76H110O32 — CID 11182539

About (2S,3S,4S,5R,6R)-6-[[(1R,2R,4S,5R,10S,13R,14R,17S,21R,22R,23S)-21-benzoyloxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-(3-phenylpropanoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[[(1R,2R,4S,5R,10S,13R,14R,17S,21R,22R,23S)-21-benzoyloxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-(3-phenylpropanoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 11182539) has the molecular formula C76H110O32 and a molecular weight of 1535.68 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[[(1R,2R,4S,5R,10S,13R,14R,17S,21R,22R,23S)-21-benzoyloxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-(3-phenylpropanoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-6-[[(1R,2R,4S,5R,10S,13R,14R,17S,21R,22R,23S)-21-benzoyloxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-(3-phenylpropanoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 11182539
• Molecular Formula: C76H110O32
• Molecular Weight: 1535.68 g/mol
• Exact Mass: 1534.70
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(1R,2R,4S,5R,10S,13R,14R,17S,21R,22R,23S)-21-benzoyloxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-(3-phenylpropanoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]5CC[C@@]6(C)C(CC[C@]7(C)[C@@H]6CC[C@]68O[C@H](O)[C@]9(C6CC(C)(C)[C@@H](OC(=O)c6ccccc6)[C@@H]9OC(=O)CCc6ccccc6)[C@H](O)C[C@]87C)C5(C)C)[C@@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)O[C@H](CO)[C@H](O)[C@@H]3O)O[C@@H](C)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C76H110O32/c1-32-44(81)48(85)52(89)64(96-32)104-57-50(87)45(82)33(2)97-66(57)105-58-51(88)47(84)37(31-78)99-67(58)102-55-54(91)56(62(92)93)103-68(59(55)106-65-53(90)49(86)46(83)36(30-77)98-65)100-42-24-25-72(7)38(71(42,5)6)22-26-73(8)39(72)23-27-75-40-28-70(3,4)60(107-63(94)35-18-14-11-15-19-35)61(101-43(80)21-20-34-16-12-10-13-17-34)76(40,69(95)108-75)41(79)29-74(73,75)9/h10-19,32-33,36-42,44-61,64-69,77-79,81-91,95H,20-31H2,1-9H3,(H,92,93)/t32-,33-,36+,37+,38?,39+,40?,41+,42-,44-,45-,46-,47-,48+,49-,50+,51-,52+,53+,54-,55-,56-,57+,58+,59+,60-,61-,64-,65-,66-,67-,68+,69-,72-,73+,74-,75-,76+/m0/s1
• InChIKey: VLECVQIWMOLKCA-XHLOEFELSA-N
• XLogP: -1.07
• TPSA: 494.88 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 31
• Rotatable Bonds: 19
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1535.68
LogP ≤ 5	-1.07
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[[(1R,2R,4S,5R,10S,13R,14R,17S,21R,22R,23S)-21-benzoyloxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-(3-phenylpropanoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6R)-6-[[(1R,2R,4S,5R,10S,13R,14R,17S,21R,22R,23S)-21-benzoyloxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-(3-phenylpropanoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (CID 11182539) is (2S,3S,4S,5R,6R)-6-[[(1R,2R,4S,5R,10S,13R,14R,17S,21R,22R,23S)-21-benzoyloxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-(3-phenylpropanoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[[(1R,2R,4S,5R,10S,13R,14R,17S,21R,22R,23S)-21-benzoyloxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-(3-phenylpropanoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6R)-6-[[(1R,2R,4S,5R,10S,13R,14R,17S,21R,22R,23S)-21-benzoyloxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-(3-phenylpropanoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]5CC[C@@]6(C)C(CC[C@]7(C)[C@@H]6CC[C@]68O[C@H](O)[C@]9(C6CC(C)(C)[C@@H](OC(=O)c6ccccc6)[C@@H]9OC(=O)CCc6ccccc6)[C@H](O)C[C@]87C)C5(C)C)[C@@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)O[C@H](CO)[C@H](O)[C@@H]3O)O[C@@H](C)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,3S,4S,5R,6R)-6-[[(1R,2R,4S,5R,10S,13R,14R,17S,21R,22R,23S)-21-benzoyloxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-(3-phenylpropanoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The InChIKey is VLECVQIWMOLKCA-XHLOEFELSA-N. The full InChI is InChI=1S/C76H110O32/c1-32-44(81)48(85)52(89)64(96-32)104-57-50(87)45(82)33(2)97-66(57)105-58-51(88)47(84)37(31-78)99-67(58)102-55-54(91)56(62(92)93)103-68(59(55)106-65-53(90)49(86)46(83)36(30-77)98-65)100-42-24-25-72(7)38(71(42,5)6)22-26-73(8)39(72)23-27-75-40-28-70(3,4)60(107-63(94)35-18-14-11-15-19-35)61(101-43(80)21-20-34-16-12-10-13-17-34)76(40,69(95)108-75)41(79)29-74(73,75)9/h10-19,32-33,36-42,44-61,64-69,77-79,81-91,95H,20-31H2,1-9H3,(H,92,93)/t32-,33-,36+,37+,38?,39+,40?,41+,42-,44-,45-,46-,47-,48+,49-,50+,51-,52+,53+,54-,55-,56-,57+,58+,59+,60-,61-,64-,65-,66-,67-,68+,69-,72-,73+,74-,75-,76+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6R)-6-[[(1R,2R,4S,5R,10S,13R,14R,17S,21R,22R,23S)-21-benzoyloxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-(3-phenylpropanoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6R)-6-[[(1R,2R,4S,5R,10S,13R,14R,17S,21R,22R,23S)-21-benzoyloxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-(3-phenylpropanoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 1535.68 g/mol, XLogP of -1.07, 19 rotatable bonds, 16 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-6-[[(1R,2R,4S,5R,10S,13R,14R,17S,21R,22R,23S)-21-benzoyloxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-(3-phenylpropanoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 11182539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).