[3,4,5-triacetyloxy-6-[[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-14-acetyloxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-(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

C57H84O22 — CID 131664500

About [3,4,5-triacetyloxy-6-[[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-14-acetyloxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-(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

[3,4,5-triacetyloxy-6-[[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-14-acetyloxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-(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 131664500) has the molecular formula C57H84O22 and a molecular weight of 1121.28 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-14-acetyloxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-(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: [3,4,5-triacetyloxy-6-[[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-14-acetyloxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-(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: 131664500
• Molecular Formula: C57H84O22
• Molecular Weight: 1121.28 g/mol
• Exact Mass: 1120.55
• IUPAC Name: [3,4,5-triacetyloxy-6-[[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-14-acetyloxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-(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)OCC1OC(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](OC(C)=O)C[C@@]35C)C[C@@]43CC[C@H](OC4OCC(OC(C)=O)C(OC(C)=O)C4OC(C)=O)C(C)(C)C23)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C57H84O22/c1-27(58)67-24-38-42(71-30(4)61)44(73-32(6)63)46(75-34(8)65)50(77-38)76-35-22-39-54(14)23-36(69-28(2)59)48(55(15)18-16-41(79-55)52(11,12)66)53(54,13)20-21-56(39)26-57(56)19-17-40(51(9,10)47(35)57)78-49-45(74-33(7)64)43(72-31(5)62)37(25-68-49)70-29(3)60/h35-50,66H,16-26H2,1-15H3/t35-,36-,37?,38?,39-,40-,41-,42?,43?,44?,45?,46?,47?,48-,49?,50?,53+,54-,55+,56-,57+/m0/s1
• InChIKey: LUPOASRLTFUNMI-HHYYKWIHSA-N
• XLogP: 5.29
• TPSA: 276.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.28
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

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 [3,4,5-triacetyloxy-6-[[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-14-acetyloxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-(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 [3,4,5-triacetyloxy-6-[[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-14-acetyloxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-(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 131664500) is [3,4,5-triacetyloxy-6-[[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-14-acetyloxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-(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 [3,4,5-triacetyloxy-6-[[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-14-acetyloxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-(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 [3,4,5-triacetyloxy-6-[[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-14-acetyloxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-(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)OCC1OC(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](OC(C)=O)C[C@@]35C)C[C@@]43CC[C@H](OC4OCC(OC(C)=O)C(OC(C)=O)C4OC(C)=O)C(C)(C)C23)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [3,4,5-triacetyloxy-6-[[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-14-acetyloxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-(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 LUPOASRLTFUNMI-HHYYKWIHSA-N. The full InChI is InChI=1S/C57H84O22/c1-27(58)67-24-38-42(71-30(4)61)44(73-32(6)63)46(75-34(8)65)50(77-38)76-35-22-39-54(14)23-36(69-28(2)59)48(55(15)18-16-41(79-55)52(11,12)66)53(54,13)20-21-56(39)26-57(56)19-17-40(51(9,10)47(35)57)78-49-45(74-33(7)64)43(72-31(5)62)37(25-68-49)70-29(3)60/h35-50,66H,16-26H2,1-15H3/t35-,36-,37?,38?,39-,40-,41-,42?,43?,44?,45?,46?,47?,48-,49?,50?,53+,54-,55+,56-,57+/m0/s1.

What are the key properties of [3,4,5-triacetyloxy-6-[[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-14-acetyloxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-(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?

[3,4,5-triacetyloxy-6-[[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-14-acetyloxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-(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 1121.28 g/mol, XLogP of 5.29, 15 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-triacetyloxy-6-[[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-14-acetyloxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-(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 131664500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).