3-[4,5-diacetyloxy-6-[[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-3-yl]oxy-3-oxopropanoic acid

C48H74O19 — CID 75581599

About 3-[4,5-diacetyloxy-6-[[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-3-yl]oxy-3-oxopropanoic acid

3-[4,5-diacetyloxy-6-[[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-3-yl]oxy-3-oxopropanoic acid (PubChem CID 75581599) has the molecular formula C48H74O19 and a molecular weight of 955.10 g/mol. Its IUPAC name is 3-[4,5-diacetyloxy-6-[[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-3-yl]oxy-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[4,5-diacetyloxy-6-[[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-3-yl]oxy-3-oxopropanoic acid
• PubChem CID: 75581599
• Molecular Formula: C48H74O19
• Molecular Weight: 955.10 g/mol
• Exact Mass: 954.48
• IUPAC Name: 3-[4,5-diacetyloxy-6-[[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-3-yl]oxy-3-oxopropanoic acid
• SMILES: CC(=O)OC1C(OC(=O)CC(=O)O)COC(OC2CCC34CC35CCC3(C)C(C6(C)CCC(C(C)(C)O)O6)C(O)CC3(C)C5CC(OC3OC(CO)C(O)C(O)C3O)C4C2(C)C)C1OC(C)=O
• InChI: InChI=1S/C48H74O19/c1-22(50)61-36-27(63-32(55)17-31(53)54)20-60-41(37(36)62-23(2)51)66-29-11-13-48-21-47(48)15-14-44(7)38(46(9)12-10-30(67-46)43(5,6)59)24(52)18-45(44,8)28(47)16-25(39(48)42(29,3)4)64-40-35(58)34(57)33(56)26(19-49)65-40/h24-30,33-41,49,52,56-59H,10-21H2,1-9H3,(H,53,54)
• InChIKey: BNTPSXOHFWUAIB-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 283.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.10
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4,5-diacetyloxy-6-[[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-3-yl]oxy-3-oxopropanoic acid?

The IUPAC name of 3-[4,5-diacetyloxy-6-[[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-3-yl]oxy-3-oxopropanoic acid (CID 75581599) is 3-[4,5-diacetyloxy-6-[[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-3-yl]oxy-3-oxopropanoic acid.

What is the SMILES notation for 3-[4,5-diacetyloxy-6-[[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-3-yl]oxy-3-oxopropanoic acid?

The canonical SMILES for 3-[4,5-diacetyloxy-6-[[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-3-yl]oxy-3-oxopropanoic acid is CC(=O)OC1C(OC(=O)CC(=O)O)COC(OC2CCC34CC35CCC3(C)C(C6(C)CCC(C(C)(C)O)O6)C(O)CC3(C)C5CC(OC3OC(CO)C(O)C(O)C3O)C4C2(C)C)C1OC(C)=O.

What is the InChIKey of 3-[4,5-diacetyloxy-6-[[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-3-yl]oxy-3-oxopropanoic acid?

The InChIKey is BNTPSXOHFWUAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H74O19/c1-22(50)61-36-27(63-32(55)17-31(53)54)20-60-41(37(36)62-23(2)51)66-29-11-13-48-21-47(48)15-14-44(7)38(46(9)12-10-30(67-46)43(5,6)59)24(52)18-45(44,8)28(47)16-25(39(48)42(29,3)4)64-40-35(58)34(57)33(56)26(19-49)65-40/h24-30,33-41,49,52,56-59H,10-21H2,1-9H3,(H,53,54).

What are the key properties of 3-[4,5-diacetyloxy-6-[[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-3-yl]oxy-3-oxopropanoic acid?

3-[4,5-diacetyloxy-6-[[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-3-yl]oxy-3-oxopropanoic acid has a molecular weight of 955.10 g/mol, XLogP of 1.89, 12 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4,5-diacetyloxy-6-[[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-3-yl]oxy-3-oxopropanoic acid is sourced from PubChem (CID 75581599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).