[3-acetyloxy-2-[[7-[[3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methoxymethyl]oxan-2-yl]methoxy]-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] acetate

C54H86O18 — CID 162953668

About [3-acetyloxy-2-[[7-[[3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methoxymethyl]oxan-2-yl]methoxy]-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] acetate

[3-acetyloxy-2-[[7-[[3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methoxymethyl]oxan-2-yl]methoxy]-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] acetate (PubChem CID 162953668) has the molecular formula C54H86O18 and a molecular weight of 1023.26 g/mol. Its IUPAC name is [3-acetyloxy-2-[[7-[[3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methoxymethyl]oxan-2-yl]methoxy]-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] acetate.

Molecular Properties

• Compound Name: [3-acetyloxy-2-[[7-[[3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methoxymethyl]oxan-2-yl]methoxy]-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] acetate
• PubChem CID: 162953668
• Molecular Formula: C54H86O18
• Molecular Weight: 1023.26 g/mol
• Exact Mass: 1022.58
• IUPAC Name: [3-acetyloxy-2-[[7-[[3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methoxymethyl]oxan-2-yl]methoxy]-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] acetate
• SMILES: CC(=O)OC1C(OC2(C)CC(C=C(C)C)OC34CC5(CO3)C(CCC3C6(C)CCC(OCC7OCC(COCC8OC(C)C(O)C(O)C8O)C(O)C7O)C(C)(C)C6CCC35C)C24)OC(C)C(O)C1OC(C)=O
• InChI: InChI=1S/C54H86O18/c1-26(2)18-32-19-52(11,72-48-46(70-30(6)56)45(69-29(5)55)40(58)28(4)68-48)47-33-12-13-37-50(9)16-15-38(49(7,8)36(50)14-17-51(37,10)53(33)24-54(47,71-32)66-25-53)65-23-34-42(60)41(59)31(21-64-34)20-63-22-35-43(61)44(62)39(57)27(3)67-35/h18,27-28,31-48,57-62H,12-17,19-25H2,1-11H3
• InChIKey: QLVJDGJNRIPOSF-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 247.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.26
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2-[[7-[[3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methoxymethyl]oxan-2-yl]methoxy]-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] acetate?

The IUPAC name of [3-acetyloxy-2-[[7-[[3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methoxymethyl]oxan-2-yl]methoxy]-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] acetate (CID 162953668) is [3-acetyloxy-2-[[7-[[3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methoxymethyl]oxan-2-yl]methoxy]-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] acetate.

What is the SMILES notation for [3-acetyloxy-2-[[7-[[3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methoxymethyl]oxan-2-yl]methoxy]-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] acetate?

The canonical SMILES for [3-acetyloxy-2-[[7-[[3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methoxymethyl]oxan-2-yl]methoxy]-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] acetate is CC(=O)OC1C(OC2(C)CC(C=C(C)C)OC34CC5(CO3)C(CCC3C6(C)CCC(OCC7OCC(COCC8OC(C)C(O)C(O)C8O)C(O)C7O)C(C)(C)C6CCC35C)C24)OC(C)C(O)C1OC(C)=O.

What is the InChIKey of [3-acetyloxy-2-[[7-[[3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methoxymethyl]oxan-2-yl]methoxy]-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] acetate?

The InChIKey is QLVJDGJNRIPOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H86O18/c1-26(2)18-32-19-52(11,72-48-46(70-30(6)56)45(69-29(5)55)40(58)28(4)68-48)47-33-12-13-37-50(9)16-15-38(49(7,8)36(50)14-17-51(37,10)53(33)24-54(47,71-32)66-25-53)65-23-34-42(60)41(59)31(21-64-34)20-63-22-35-43(61)44(62)39(57)27(3)67-35/h18,27-28,31-48,57-62H,12-17,19-25H2,1-11H3.

What are the key properties of [3-acetyloxy-2-[[7-[[3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methoxymethyl]oxan-2-yl]methoxy]-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] acetate?

[3-acetyloxy-2-[[7-[[3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methoxymethyl]oxan-2-yl]methoxy]-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] acetate has a molecular weight of 1023.26 g/mol, XLogP of 3.50, 12 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetyloxy-2-[[7-[[3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)methoxymethyl]oxan-2-yl]methoxy]-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] acetate is sourced from PubChem (CID 162953668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).