[(2R,3S,4R,5S)-5-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(1S,2S,5S,7S,10R,11R,14S,15R,16S,18S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl] acetate

C48H76O18 — CID 163055032

About [(2R,3S,4R,5S)-5-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(1S,2S,5S,7S,10R,11R,14S,15R,16S,18S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl] acetate

[(2R,3S,4R,5S)-5-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(1S,2S,5S,7S,10R,11R,14S,15R,16S,18S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl] acetate (PubChem CID 163055032) has the molecular formula C48H76O18 and a molecular weight of 941.12 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(1S,2S,5S,7S,10R,11R,14S,15R,16S,18S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S)-5-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(1S,2S,5S,7S,10R,11R,14S,15R,16S,18S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl] acetate
• PubChem CID: 163055032
• Molecular Formula: C48H76O18
• Molecular Weight: 941.12 g/mol
• Exact Mass: 940.50
• IUPAC Name: [(2R,3S,4R,5S)-5-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(1S,2S,5S,7S,10R,11R,14S,15R,16S,18S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@]4(C)[C@@H]3CC[C@H]3[C@H]5[C@]6(C[C@]34CO6)O[C@H](C=C(C)C)C[C@]5(C)O)C2(C)C)OC[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1O
• InChI: InChI=1S/C48H76O18/c1-22(2)15-24-16-46(8,57)39-25-9-10-30-44(6)13-12-31(43(4,5)29(44)11-14-45(30,7)47(25)20-48(39,66-24)60-21-47)64-41-37(61-23(3)50)34(54)28(19-59-41)63-42-38(35(55)33(53)27(17-49)62-42)65-40-36(56)32(52)26(51)18-58-40/h15,24-42,49,51-57H,9-14,16-21H2,1-8H3/t24-,25+,26+,27+,28+,29-,30-,31+,32-,33+,34-,35-,36+,37+,38+,39-,40-,41-,42-,44+,45+,46+,47+,48+/m1/s1
• InChIKey: GMXFLRRGERPSCK-UAVIJYSVSA-N
• XLogP: 1.18
• TPSA: 261.98 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.12
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-5-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(1S,2S,5S,7S,10R,11R,14S,15R,16S,18S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl] acetate?

The IUPAC name of [(2R,3S,4R,5S)-5-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(1S,2S,5S,7S,10R,11R,14S,15R,16S,18S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl] acetate (CID 163055032) is [(2R,3S,4R,5S)-5-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(1S,2S,5S,7S,10R,11R,14S,15R,16S,18S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl] acetate.

What is the SMILES notation for [(2R,3S,4R,5S)-5-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(1S,2S,5S,7S,10R,11R,14S,15R,16S,18S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl] acetate?

The canonical SMILES for [(2R,3S,4R,5S)-5-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(1S,2S,5S,7S,10R,11R,14S,15R,16S,18S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@]4(C)[C@@H]3CC[C@H]3[C@H]5[C@]6(C[C@]34CO6)O[C@H](C=C(C)C)C[C@]5(C)O)C2(C)C)OC[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1O.

What is the InChIKey of [(2R,3S,4R,5S)-5-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(1S,2S,5S,7S,10R,11R,14S,15R,16S,18S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl] acetate?

The InChIKey is GMXFLRRGERPSCK-UAVIJYSVSA-N. The full InChI is InChI=1S/C48H76O18/c1-22(2)15-24-16-46(8,57)39-25-9-10-30-44(6)13-12-31(43(4,5)29(44)11-14-45(30,7)47(25)20-48(39,66-24)60-21-47)64-41-37(61-23(3)50)34(54)28(19-59-41)63-42-38(35(55)33(53)27(17-49)62-42)65-40-36(56)32(52)26(51)18-58-40/h15,24-42,49,51-57H,9-14,16-21H2,1-8H3/t24-,25+,26+,27+,28+,29-,30-,31+,32-,33+,34-,35-,36+,37+,38+,39-,40-,41-,42-,44+,45+,46+,47+,48+/m1/s1.

What are the key properties of [(2R,3S,4R,5S)-5-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(1S,2S,5S,7S,10R,11R,14S,15R,16S,18S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl] acetate?

[(2R,3S,4R,5S)-5-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(1S,2S,5S,7S,10R,11R,14S,15R,16S,18S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl] acetate has a molecular weight of 941.12 g/mol, XLogP of 1.18, 9 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S)-5-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-[[(1S,2S,5S,7S,10R,11R,14S,15R,16S,18S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl] acetate is sourced from PubChem (CID 163055032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).