[4-acetyloxy-6-[[15-(5,6-dihydroxy-6-methylheptan-2-yl)-14-hydroxy-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]-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] acetate

C50H82O20 — CID 162843936

About [4-acetyloxy-6-[[15-(5,6-dihydroxy-6-methylheptan-2-yl)-14-hydroxy-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]-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] acetate

[4-acetyloxy-6-[[15-(5,6-dihydroxy-6-methylheptan-2-yl)-14-hydroxy-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]-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] acetate (PubChem CID 162843936) has the molecular formula C50H82O20 and a molecular weight of 1003.19 g/mol. Its IUPAC name is [4-acetyloxy-6-[[15-(5,6-dihydroxy-6-methylheptan-2-yl)-14-hydroxy-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]-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] acetate.

Molecular Properties

• Compound Name: [4-acetyloxy-6-[[15-(5,6-dihydroxy-6-methylheptan-2-yl)-14-hydroxy-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]-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] acetate
• PubChem CID: 162843936
• Molecular Formula: C50H82O20
• Molecular Weight: 1003.19 g/mol
• Exact Mass: 1002.54
• IUPAC Name: [4-acetyloxy-6-[[15-(5,6-dihydroxy-6-methylheptan-2-yl)-14-hydroxy-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]-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] acetate
• SMILES: CC(=O)OC1COC(OC2CCC34CC35CCC3(C)C(C(C)CCC(O)C(C)(C)O)C(O)CC3(C)C5CC(OC3OC(CO)C(O)C(O)C3O)C4C2(C)C)C(OC2OCC(O)C(O)C2O)C1OC(C)=O
• InChI: InChI=1S/C50H82O20/c1-22(10-11-31(56)46(6,7)62)33-25(54)17-48(9)30-16-27(67-43-38(61)36(59)35(58)28(18-51)68-43)41-45(4,5)32(12-13-50(41)21-49(30,50)15-14-47(33,48)8)69-44-40(70-42-37(60)34(57)26(55)19-63-42)39(66-24(3)53)29(20-64-44)65-23(2)52/h22,25-44,51,54-62H,10-21H2,1-9H3
• InChIKey: PUHROWQRRBNZOO-UHFFFAOYSA-N
• XLogP: 0.17
• TPSA: 310.28 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.19
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-6-[[15-(5,6-dihydroxy-6-methylheptan-2-yl)-14-hydroxy-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]-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] acetate?

The IUPAC name of [4-acetyloxy-6-[[15-(5,6-dihydroxy-6-methylheptan-2-yl)-14-hydroxy-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]-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] acetate (CID 162843936) is [4-acetyloxy-6-[[15-(5,6-dihydroxy-6-methylheptan-2-yl)-14-hydroxy-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]-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] acetate.

What is the SMILES notation for [4-acetyloxy-6-[[15-(5,6-dihydroxy-6-methylheptan-2-yl)-14-hydroxy-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]-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] acetate?

The canonical SMILES for [4-acetyloxy-6-[[15-(5,6-dihydroxy-6-methylheptan-2-yl)-14-hydroxy-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]-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] acetate is CC(=O)OC1COC(OC2CCC34CC35CCC3(C)C(C(C)CCC(O)C(C)(C)O)C(O)CC3(C)C5CC(OC3OC(CO)C(O)C(O)C3O)C4C2(C)C)C(OC2OCC(O)C(O)C2O)C1OC(C)=O.

What is the InChIKey of [4-acetyloxy-6-[[15-(5,6-dihydroxy-6-methylheptan-2-yl)-14-hydroxy-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]-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] acetate?

The InChIKey is PUHROWQRRBNZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H82O20/c1-22(10-11-31(56)46(6,7)62)33-25(54)17-48(9)30-16-27(67-43-38(61)36(59)35(58)28(18-51)68-43)41-45(4,5)32(12-13-50(41)21-49(30,50)15-14-47(33,48)8)69-44-40(70-42-37(60)34(57)26(55)19-63-42)39(66-24(3)53)29(20-64-44)65-23(2)52/h22,25-44,51,54-62H,10-21H2,1-9H3.

What are the key properties of [4-acetyloxy-6-[[15-(5,6-dihydroxy-6-methylheptan-2-yl)-14-hydroxy-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]-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] acetate?

[4-acetyloxy-6-[[15-(5,6-dihydroxy-6-methylheptan-2-yl)-14-hydroxy-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]-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] acetate has a molecular weight of 1003.19 g/mol, XLogP of 0.17, 14 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [4-acetyloxy-6-[[15-(5,6-dihydroxy-6-methylheptan-2-yl)-14-hydroxy-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]-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] acetate is sourced from PubChem (CID 162843936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).