[(1S)-1-[(1R,2R,4R,5S,8S,10S,13S,17R,20S)-2-acetyloxy-20-hydroxy-8-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,15-dimethyl-14,16,22-trioxahexacyclo[13.5.2.01,17.04,13.05,10.013,17]docosan-20-yl]ethyl] benzoate

C59H88O24 — CID 24788788

About [(1S)-1-[(1R,2R,4R,5S,8S,10S,13S,17R,20S)-2-acetyloxy-20-hydroxy-8-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,15-dimethyl-14,16,22-trioxahexacyclo[13.5.2.01,17.04,13.05,10.013,17]docosan-20-yl]ethyl] benzoate

[(1S)-1-[(1R,2R,4R,5S,8S,10S,13S,17R,20S)-2-acetyloxy-20-hydroxy-8-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,15-dimethyl-14,16,22-trioxahexacyclo[13.5.2.01,17.04,13.05,10.013,17]docosan-20-yl]ethyl] benzoate (PubChem CID 24788788) has the molecular formula C59H88O24 and a molecular weight of 1181.33 g/mol. Its IUPAC name is [(1S)-1-[(1R,2R,4R,5S,8S,10S,13S,17R,20S)-2-acetyloxy-20-hydroxy-8-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,15-dimethyl-14,16,22-trioxahexacyclo[13.5.2.01,17.04,13.05,10.013,17]docosan-20-yl]ethyl] benzoate.

Molecular Properties

• Compound Name: [(1S)-1-[(1R,2R,4R,5S,8S,10S,13S,17R,20S)-2-acetyloxy-20-hydroxy-8-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,15-dimethyl-14,16,22-trioxahexacyclo[13.5.2.01,17.04,13.05,10.013,17]docosan-20-yl]ethyl] benzoate
• PubChem CID: 24788788
• Molecular Formula: C59H88O24
• Molecular Weight: 1181.33 g/mol
• Exact Mass: 1180.57
• IUPAC Name: [(1S)-1-[(1R,2R,4R,5S,8S,10S,13S,17R,20S)-2-acetyloxy-20-hydroxy-8-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,15-dimethyl-14,16,22-trioxahexacyclo[13.5.2.01,17.04,13.05,10.013,17]docosan-20-yl]ethyl] benzoate
• SMILES: CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@@H](OC)C[C@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]67OC8(C)OC[C@]9([C@H](OC(C)=O)C[C@H]56)[C@@]7(CC[C@@]9(O)[C@H](C)OC(=O)c5ccccc5)O8)C4)O[C@@H]3C)C[C@H]2OC)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C59H88O24/c1-28-47(79-42-24-37(69-9)48(29(2)73-42)80-53-46(65)50(70-10)49(30(3)74-53)81-52-45(64)44(63)43(62)38(26-60)78-52)36(68-8)23-41(72-28)77-35-17-18-54(6)34(22-35)16-19-58-39(54)25-40(76-32(5)61)56-27-71-55(7,82-58)83-59(56,58)21-20-57(56,67)31(4)75-51(66)33-14-12-11-13-15-33/h11-15,28-31,34-50,52-53,60,62-65,67H,16-27H2,1-10H3/t28-,29-,30-,31+,34+,35+,36+,37-,38-,39-,40-,41+,42+,43-,44+,45-,46-,47-,48-,49-,50-,52+,53+,54+,55?,56-,57-,58+,59-/m1/s1
• InChIKey: QEMQKKGMVFNGMX-JYZVQPNISA-N
• XLogP: 2.28
• TPSA: 303.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1181.33
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(1R,2R,4R,5S,8S,10S,13S,17R,20S)-2-acetyloxy-20-hydroxy-8-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,15-dimethyl-14,16,22-trioxahexacyclo[13.5.2.01,17.04,13.05,10.013,17]docosan-20-yl]ethyl] benzoate?

The IUPAC name of [(1S)-1-[(1R,2R,4R,5S,8S,10S,13S,17R,20S)-2-acetyloxy-20-hydroxy-8-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,15-dimethyl-14,16,22-trioxahexacyclo[13.5.2.01,17.04,13.05,10.013,17]docosan-20-yl]ethyl] benzoate (CID 24788788) is [(1S)-1-[(1R,2R,4R,5S,8S,10S,13S,17R,20S)-2-acetyloxy-20-hydroxy-8-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,15-dimethyl-14,16,22-trioxahexacyclo[13.5.2.01,17.04,13.05,10.013,17]docosan-20-yl]ethyl] benzoate.

What is the SMILES notation for [(1S)-1-[(1R,2R,4R,5S,8S,10S,13S,17R,20S)-2-acetyloxy-20-hydroxy-8-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,15-dimethyl-14,16,22-trioxahexacyclo[13.5.2.01,17.04,13.05,10.013,17]docosan-20-yl]ethyl] benzoate?

The canonical SMILES for [(1S)-1-[(1R,2R,4R,5S,8S,10S,13S,17R,20S)-2-acetyloxy-20-hydroxy-8-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,15-dimethyl-14,16,22-trioxahexacyclo[13.5.2.01,17.04,13.05,10.013,17]docosan-20-yl]ethyl] benzoate is CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@@H](OC)C[C@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]67OC8(C)OC[C@]9([C@H](OC(C)=O)C[C@H]56)[C@@]7(CC[C@@]9(O)[C@H](C)OC(=O)c5ccccc5)O8)C4)O[C@@H]3C)C[C@H]2OC)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [(1S)-1-[(1R,2R,4R,5S,8S,10S,13S,17R,20S)-2-acetyloxy-20-hydroxy-8-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,15-dimethyl-14,16,22-trioxahexacyclo[13.5.2.01,17.04,13.05,10.013,17]docosan-20-yl]ethyl] benzoate?

The InChIKey is QEMQKKGMVFNGMX-JYZVQPNISA-N. The full InChI is InChI=1S/C59H88O24/c1-28-47(79-42-24-37(69-9)48(29(2)73-42)80-53-46(65)50(70-10)49(30(3)74-53)81-52-45(64)44(63)43(62)38(26-60)78-52)36(68-8)23-41(72-28)77-35-17-18-54(6)34(22-35)16-19-58-39(54)25-40(76-32(5)61)56-27-71-55(7,82-58)83-59(56,58)21-20-57(56,67)31(4)75-51(66)33-14-12-11-13-15-33/h11-15,28-31,34-50,52-53,60,62-65,67H,16-27H2,1-10H3/t28-,29-,30-,31+,34+,35+,36+,37-,38-,39-,40-,41+,42+,43-,44+,45-,46-,47-,48-,49-,50-,52+,53+,54+,55?,56-,57-,58+,59-/m1/s1.

What are the key properties of [(1S)-1-[(1R,2R,4R,5S,8S,10S,13S,17R,20S)-2-acetyloxy-20-hydroxy-8-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,15-dimethyl-14,16,22-trioxahexacyclo[13.5.2.01,17.04,13.05,10.013,17]docosan-20-yl]ethyl] benzoate?

[(1S)-1-[(1R,2R,4R,5S,8S,10S,13S,17R,20S)-2-acetyloxy-20-hydroxy-8-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,15-dimethyl-14,16,22-trioxahexacyclo[13.5.2.01,17.04,13.05,10.013,17]docosan-20-yl]ethyl] benzoate has a molecular weight of 1181.33 g/mol, XLogP of 2.28, 16 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[(1R,2R,4R,5S,8S,10S,13S,17R,20S)-2-acetyloxy-20-hydroxy-8-[(2R,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,15-dimethyl-14,16,22-trioxahexacyclo[13.5.2.01,17.04,13.05,10.013,17]docosan-20-yl]ethyl] benzoate is sourced from PubChem (CID 24788788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).