[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(1S,3R,8R,9S,11S,12S,15S,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methyl acetate

C110H162O42 — CID 158284702

About [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(1S,3R,8R,9S,11S,12S,15S,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(1S,3R,8R,9S,11S,12S,15S,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methyl acetate (PubChem CID 158284702) has the molecular formula C110H162O42 and a molecular weight of 2156.46 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(1S,3R,8R,9S,11S,12S,15S,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(1S,3R,8R,9S,11S,12S,15S,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methyl acetate
• PubChem CID: 158284702
• Molecular Formula: C110H162O42
• Molecular Weight: 2156.46 g/mol
• Exact Mass: 2155.05
• IUPAC Name: [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(1S,3R,8R,9S,11S,12S,15S,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1OC(O[C@H]2C[C@@H]3[C@]4(CC[C@]5(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)C(=O)C[C@@]35C)C[C@@]43CCC(O[C@@H]4OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)C(C)(C)[C@H]23)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC(=O)OC[C@H]1OC(O[C@H]2C[C@@H]3[C@]4(CC[C@]5(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]35C)C[C@@]43CCC(O[C@@H]4OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)C(C)(C)[C@H]23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C55H82O21.C55H80O21/c2*1-26(56)65-23-36-40(68-28(3)58)42(70-30(5)60)44(72-32(7)62)48(74-36)73-34-21-37-52(13)22-33(63)45(53(14)17-15-39(76-53)50(10,11)64)51(52,12)19-20-54(37)25-55(54)18-16-38(49(8,9)46(34)55)75-47-43(71-31(6)61)41(69-29(4)59)35(24-66-47)67-27(2)57/h33-48,63-64H,15-25H2,1-14H3;34-48,64H,15-25H2,1-14H3/t33-,34-,35+,36+,37-,38?,39-,40+,41-,42-,43+,44+,45-,46-,47-,48?,51+,52-,53+,54-,55+;34-,35+,36+,37-,38?,39-,40+,41-,42-,43+,44?,45-,46-,47-,48?,51+,52-,53+,54-,55+/m00/s1
• InChIKey: GKQDMWPMMWGYOO-HQXRUNAGSA-N
• XLogP: 9.65
• TPSA: 538.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 42
• Rotatable Bonds: 28
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2156.46
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(1S,3R,8R,9S,11S,12S,15S,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(1S,3R,8R,9S,11S,12S,15S,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methyl acetate (CID 158284702) is [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(1S,3R,8R,9S,11S,12S,15S,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(1S,3R,8R,9S,11S,12S,15S,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(1S,3R,8R,9S,11S,12S,15S,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(O[C@H]2C[C@@H]3[C@]4(CC[C@]5(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)C(=O)C[C@@]35C)C[C@@]43CCC(O[C@@H]4OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)C(C)(C)[C@H]23)C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.CC(=O)OC[C@H]1OC(O[C@H]2C[C@@H]3[C@]4(CC[C@]5(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]35C)C[C@@]43CCC(O[C@@H]4OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)C(C)(C)[C@H]23)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(1S,3R,8R,9S,11S,12S,15S,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methyl acetate?

The InChIKey is GKQDMWPMMWGYOO-HQXRUNAGSA-N. The full InChI is InChI=1S/C55H82O21.C55H80O21/c2*1-26(56)65-23-36-40(68-28(3)58)42(70-30(5)60)44(72-32(7)62)48(74-36)73-34-21-37-52(13)22-33(63)45(53(14)17-15-39(76-53)50(10,11)64)51(52,12)19-20-54(37)25-55(54)18-16-38(49(8,9)46(34)55)75-47-43(71-31(6)61)41(69-29(4)59)35(24-66-47)67-27(2)57/h33-48,63-64H,15-25H2,1-14H3;34-48,64H,15-25H2,1-14H3/t33-,34-,35+,36+,37-,38?,39-,40+,41-,42-,43+,44+,45-,46-,47-,48?,51+,52-,53+,54-,55+;34-,35+,36+,37-,38?,39-,40+,41-,42-,43+,44?,45-,46-,47-,48?,51+,52-,53+,54-,55+/m00/s1.

What are the key properties of [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(1S,3R,8R,9S,11S,12S,15S,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(1S,3R,8R,9S,11S,12S,15S,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 2156.46 g/mol, XLogP of 9.65, 28 rotatable bonds, 3 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methyl acetate;[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(1S,3R,8R,9S,11S,12S,15S,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-14-oxo-6-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxy-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 158284702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).