[(1R,2R,4S,5R,10S,13R,17S,22S)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-22-yl] acetate

C54H88O23 — CID 10441225

About [(1R,2R,4S,5R,10S,13R,17S,22S)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-22-yl] acetate

[(1R,2R,4S,5R,10S,13R,17S,22S)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-22-yl] acetate (PubChem CID 10441225) has the molecular formula C54H88O23 and a molecular weight of 1105.27 g/mol. Its IUPAC name is [(1R,2R,4S,5R,10S,13R,17S,22S)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-22-yl] acetate.

Molecular Properties

• Compound Name: [(1R,2R,4S,5R,10S,13R,17S,22S)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-22-yl] acetate
• PubChem CID: 10441225
• Molecular Formula: C54H88O23
• Molecular Weight: 1105.27 g/mol
• Exact Mass: 1104.57
• IUPAC Name: [(1R,2R,4S,5R,10S,13R,17S,22S)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-22-yl] acetate
• SMILES: CC(=O)O[C@H]1CC(C)(C)CC2[C@]13CO[C@@]21CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@@]2(C)[C@]1(C)C[C@H]3O
• InChI: InChI=1S/C54H88O23/c1-23(57)71-33-17-48(2,3)15-30-53(33)22-70-54(30)14-10-29-50(6)12-11-32(49(4,5)28(50)9-13-51(29,7)52(54,8)16-31(53)59)75-44-39(65)36(62)27(21-69-44)74-47-43(77-45-38(64)34(60)24(58)20-68-45)41(67)42(26(19-56)73-47)76-46-40(66)37(63)35(61)25(18-55)72-46/h24-47,55-56,58-67H,9-22H2,1-8H3/t24-,25-,26-,27+,28?,29?,30?,31-,32+,33+,34+,35-,36+,37+,38-,39-,40-,41+,42-,43-,44+,45+,46+,47+,50+,51-,52+,53+,54+/m1/s1
• InChIKey: IIPFXEXNZHJYGW-IWOMFWTMSA-N
• XLogP: -1.53
• TPSA: 352.13 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 23
• Rotatable Bonds: 11
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.27
LogP ≤ 5	-1.53
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,5R,10S,13R,17S,22S)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-22-yl] acetate?

The IUPAC name of [(1R,2R,4S,5R,10S,13R,17S,22S)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-22-yl] acetate (CID 10441225) is [(1R,2R,4S,5R,10S,13R,17S,22S)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-22-yl] acetate.

What is the SMILES notation for [(1R,2R,4S,5R,10S,13R,17S,22S)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-22-yl] acetate?

The canonical SMILES for [(1R,2R,4S,5R,10S,13R,17S,22S)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-22-yl] acetate is CC(=O)O[C@H]1CC(C)(C)CC2[C@]13CO[C@@]21CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)C(C)(C)C4CC[C@@]2(C)[C@]1(C)C[C@H]3O.

What is the InChIKey of [(1R,2R,4S,5R,10S,13R,17S,22S)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-22-yl] acetate?

The InChIKey is IIPFXEXNZHJYGW-IWOMFWTMSA-N. The full InChI is InChI=1S/C54H88O23/c1-23(57)71-33-17-48(2,3)15-30-53(33)22-70-54(30)14-10-29-50(6)12-11-32(49(4,5)28(50)9-13-51(29,7)52(54,8)16-31(53)59)75-44-39(65)36(62)27(21-69-44)74-47-43(77-45-38(64)34(60)24(58)20-68-45)41(67)42(26(19-56)73-47)76-46-40(66)37(63)35(61)25(18-55)72-46/h24-47,55-56,58-67H,9-22H2,1-8H3/t24-,25-,26-,27+,28?,29?,30?,31-,32+,33+,34+,35-,36+,37+,38-,39-,40-,41+,42-,43-,44+,45+,46+,47+,50+,51-,52+,53+,54+/m1/s1.

What are the key properties of [(1R,2R,4S,5R,10S,13R,17S,22S)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-22-yl] acetate?

[(1R,2R,4S,5R,10S,13R,17S,22S)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-22-yl] acetate has a molecular weight of 1105.27 g/mol, XLogP of -1.53, 11 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4S,5R,10S,13R,17S,22S)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-22-yl] acetate is sourced from PubChem (CID 10441225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).