[6-(3,4-diacetyloxy-5-hydroxyoxan-2-yl)oxy-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-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

C47H74O17 — CID 85364814

About [6-(3,4-diacetyloxy-5-hydroxyoxan-2-yl)oxy-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-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

[6-(3,4-diacetyloxy-5-hydroxyoxan-2-yl)oxy-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-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate (PubChem CID 85364814) has the molecular formula C47H74O17 and a molecular weight of 911.09 g/mol. Its IUPAC name is [6-(3,4-diacetyloxy-5-hydroxyoxan-2-yl)oxy-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-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate.

Molecular Properties

• Compound Name: [6-(3,4-diacetyloxy-5-hydroxyoxan-2-yl)oxy-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-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
• PubChem CID: 85364814
• Molecular Formula: C47H74O17
• Molecular Weight: 911.09 g/mol
• Exact Mass: 910.49
• IUPAC Name: [6-(3,4-diacetyloxy-5-hydroxyoxan-2-yl)oxy-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-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
• SMILES: CC(=O)OC1CC2(C)C3CC(OC4OC(CO)C(O)C(O)C4O)C4C(C)(C)C(OC5OCC(O)C(OC(C)=O)C5OC(C)=O)CCC45CC35CCC2(C)C1C1(C)CCC(C(C)(C)O)O1
• InChI: InChI=1S/C47H74O17/c1-22(49)58-27-18-44(9)29-17-26(61-39-34(55)33(54)32(53)28(19-48)62-39)37-41(4,5)30(63-40-36(60-24(3)51)35(59-23(2)50)25(52)20-57-40)12-14-47(37)21-46(29,47)16-15-43(44,8)38(27)45(10)13-11-31(64-45)42(6,7)56/h25-40,48,52-56H,11-21H2,1-10H3
• InChIKey: GZJSPFHGRIJXBF-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 246.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.09
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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 [6-(3,4-diacetyloxy-5-hydroxyoxan-2-yl)oxy-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-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?

The IUPAC name of [6-(3,4-diacetyloxy-5-hydroxyoxan-2-yl)oxy-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-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate (CID 85364814) is [6-(3,4-diacetyloxy-5-hydroxyoxan-2-yl)oxy-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-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate.

What is the SMILES notation for [6-(3,4-diacetyloxy-5-hydroxyoxan-2-yl)oxy-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-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?

The canonical SMILES for [6-(3,4-diacetyloxy-5-hydroxyoxan-2-yl)oxy-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-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate is CC(=O)OC1CC2(C)C3CC(OC4OC(CO)C(O)C(O)C4O)C4C(C)(C)C(OC5OCC(O)C(OC(C)=O)C5OC(C)=O)CCC45CC35CCC2(C)C1C1(C)CCC(C(C)(C)O)O1.

What is the InChIKey of [6-(3,4-diacetyloxy-5-hydroxyoxan-2-yl)oxy-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-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?

The InChIKey is GZJSPFHGRIJXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H74O17/c1-22(49)58-27-18-44(9)29-17-26(61-39-34(55)33(54)32(53)28(19-48)62-39)37-41(4,5)30(63-40-36(60-24(3)51)35(59-23(2)50)25(52)20-57-40)12-14-47(37)21-46(29,47)16-15-43(44,8)38(27)45(10)13-11-31(64-45)42(6,7)56/h25-40,48,52-56H,11-21H2,1-10H3.

What are the key properties of [6-(3,4-diacetyloxy-5-hydroxyoxan-2-yl)oxy-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-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?

[6-(3,4-diacetyloxy-5-hydroxyoxan-2-yl)oxy-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-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate has a molecular weight of 911.09 g/mol, XLogP of 2.44, 10 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(3,4-diacetyloxy-5-hydroxyoxan-2-yl)oxy-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-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate is sourced from PubChem (CID 85364814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).