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

C45H72O16 — CID 124902449

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

[(2S,3R,4R,5R)-3-acetyloxy-5-hydroxy-2-[[(1S,3R,6S,8S,9S,11S,12S,14R,15S,16R)-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-4-yl] acetate (PubChem CID 124902449) has the molecular formula C45H72O16 and a molecular weight of 869.05 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-3-acetyloxy-5-hydroxy-2-[[(1S,3R,6S,8S,9S,11S,12S,14R,15S,16R)-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-4-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5R)-3-acetyloxy-5-hydroxy-2-[[(1S,3R,6S,8S,9S,11S,12S,14R,15S,16R)-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-4-yl] acetate
• PubChem CID: 124902449
• Molecular Formula: C45H72O16
• Molecular Weight: 869.05 g/mol
• Exact Mass: 868.48
• IUPAC Name: [(2S,3R,4R,5R)-3-acetyloxy-5-hydroxy-2-[[(1S,3R,6S,8S,9S,11S,12S,14R,15S,16R)-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-4-yl] acetate
• SMILES: CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@H]([C@]6(C)CC[C@@H](C(C)(C)O)O6)[C@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]4C2(C)C)OC[C@@H](O)[C@H]1OC(C)=O
• InChI: InChI=1S/C45H72O16/c1-21(47)56-33-24(50)19-55-38(34(33)57-22(2)48)60-28-11-13-45-20-44(45)15-14-41(7)35(43(9)12-10-29(61-43)40(5,6)54)23(49)17-42(41,8)27(44)16-25(36(45)39(28,3)4)58-37-32(53)31(52)30(51)26(18-46)59-37/h23-38,46,49-54H,10-20H2,1-9H3/t23-,24-,25+,26-,27+,28+,29+,30-,31+,32-,33-,34-,35-,36-,37-,38+,41-,42+,43+,44+,45-/m1/s1
• InChIKey: KXHCYYSIAXMSPA-HCCJEKCCSA-N
• XLogP: 1.87
• TPSA: 240.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.05
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,3R,4R,5R)-3-acetyloxy-5-hydroxy-2-[[(1S,3R,6S,8S,9S,11S,12S,14R,15S,16R)-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-4-yl] acetate (CID 124902449) is [(2S,3R,4R,5R)-3-acetyloxy-5-hydroxy-2-[[(1S,3R,6S,8S,9S,11S,12S,14R,15S,16R)-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-4-yl] acetate.

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

The canonical SMILES for [(2S,3R,4R,5R)-3-acetyloxy-5-hydroxy-2-[[(1S,3R,6S,8S,9S,11S,12S,14R,15S,16R)-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-4-yl] acetate is CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@H]([C@]6(C)CC[C@@H](C(C)(C)O)O6)[C@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]4C2(C)C)OC[C@@H](O)[C@H]1OC(C)=O.

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

The InChIKey is KXHCYYSIAXMSPA-HCCJEKCCSA-N. The full InChI is InChI=1S/C45H72O16/c1-21(47)56-33-24(50)19-55-38(34(33)57-22(2)48)60-28-11-13-45-20-44(45)15-14-41(7)35(43(9)12-10-29(61-43)40(5,6)54)23(49)17-42(41,8)27(44)16-25(36(45)39(28,3)4)58-37-32(53)31(52)30(51)26(18-46)59-37/h23-38,46,49-54H,10-20H2,1-9H3/t23-,24-,25+,26-,27+,28+,29+,30-,31+,32-,33-,34-,35-,36-,37-,38+,41-,42+,43+,44+,45-/m1/s1.

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

[(2S,3R,4R,5R)-3-acetyloxy-5-hydroxy-2-[[(1S,3R,6S,8S,9S,11S,12S,14R,15S,16R)-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-4-yl] acetate has a molecular weight of 869.05 g/mol, XLogP of 1.87, 9 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5R)-3-acetyloxy-5-hydroxy-2-[[(1S,3R,6S,8S,9S,11S,12S,14R,15S,16R)-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-4-yl] acetate is sourced from PubChem (CID 124902449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).