[3-acetyloxy-5-hydroxy-2-[[(6S,9S,12S,14S,16R)-14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[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 58773873

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

[3-acetyloxy-5-hydroxy-2-[[(6S,9S,12S,14S,16R)-14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[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 58773873) has the molecular formula C45H72O16 and a molecular weight of 869.05 g/mol. Its IUPAC name is [3-acetyloxy-5-hydroxy-2-[[(6S,9S,12S,14S,16R)-14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[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: [3-acetyloxy-5-hydroxy-2-[[(6S,9S,12S,14S,16R)-14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[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: 58773873
• Molecular Formula: C45H72O16
• Molecular Weight: 869.05 g/mol
• Exact Mass: 868.48
• IUPAC Name: [3-acetyloxy-5-hydroxy-2-[[(6S,9S,12S,14S,16R)-14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[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)OC1C(O)COC(O[C@H]2CCC34CC35CC[C@]3(C)C(C6(C)CCC(C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)C5C[C@H](OC3OC(CO)C(O)C(O)C3O)C4C2(C)C)C1OC(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?/m0/s1
• InChIKey: KXHCYYSIAXMSPA-KTROWYLOSA-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 [3-acetyloxy-5-hydroxy-2-[[(6S,9S,12S,14S,16R)-14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[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 [3-acetyloxy-5-hydroxy-2-[[(6S,9S,12S,14S,16R)-14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[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 58773873) is [3-acetyloxy-5-hydroxy-2-[[(6S,9S,12S,14S,16R)-14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[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 [3-acetyloxy-5-hydroxy-2-[[(6S,9S,12S,14S,16R)-14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[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 [3-acetyloxy-5-hydroxy-2-[[(6S,9S,12S,14S,16R)-14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[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)OC1C(O)COC(O[C@H]2CCC34CC35CC[C@]3(C)C(C6(C)CCC(C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)C5C[C@H](OC3OC(CO)C(O)C(O)C3O)C4C2(C)C)C1OC(C)=O.

What is the InChIKey of [3-acetyloxy-5-hydroxy-2-[[(6S,9S,12S,14S,16R)-14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[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-KTROWYLOSA-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?/m0/s1.

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

[3-acetyloxy-5-hydroxy-2-[[(6S,9S,12S,14S,16R)-14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[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 [3-acetyloxy-5-hydroxy-2-[[(6S,9S,12S,14S,16R)-14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[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 58773873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).