4-[6-(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-methyl-3-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxybutanoic acid

C43H50O16 — CID 76513740

About 4-[6-(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-methyl-3-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxybutanoic acid

4-[6-(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-methyl-3-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxybutanoic acid (PubChem CID 76513740) has the molecular formula C43H50O16 and a molecular weight of 822.86 g/mol. Its IUPAC name is 4-[6-(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-methyl-3-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: 4-[6-(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-methyl-3-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxybutanoic acid
• PubChem CID: 76513740
• Molecular Formula: C43H50O16
• Molecular Weight: 822.86 g/mol
• Exact Mass: 822.31
• IUPAC Name: 4-[6-(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-methyl-3-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxybutanoic acid
• SMILES: CC1OC(OC2CCC(OC(C)(CC(=O)O)Cc3ccc4c(c3O)C(=O)c3ccc(C5CC6OC7CC(=O)C(C)OC7OC6C(C)O5)c(O)c3C4=O)OC2C)CCC1=O
• InChI: InChI=1S/C43H50O16/c1-18-26(44)10-12-33(53-18)57-28-11-13-34(54-20(28)3)59-43(5,17-32(46)47)16-22-6-7-24-35(37(22)48)39(50)25-9-8-23(38(49)36(25)40(24)51)29-15-30-41(21(4)52-29)58-42-31(56-30)14-27(45)19(2)55-42/h6-9,18-21,28-31,33-34,41-42,48-49H,10-17H2,1-5H3,(H,46,47)
• InChIKey: RTZAMMXBZUIQSH-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 219.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.86
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-methyl-3-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxybutanoic acid?

The IUPAC name of 4-[6-(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-methyl-3-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxybutanoic acid (CID 76513740) is 4-[6-(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-methyl-3-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxybutanoic acid.

What is the SMILES notation for 4-[6-(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-methyl-3-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxybutanoic acid?

The canonical SMILES for 4-[6-(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-methyl-3-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxybutanoic acid is CC1OC(OC2CCC(OC(C)(CC(=O)O)Cc3ccc4c(c3O)C(=O)c3ccc(C5CC6OC7CC(=O)C(C)OC7OC6C(C)O5)c(O)c3C4=O)OC2C)CCC1=O.

What is the InChIKey of 4-[6-(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-methyl-3-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxybutanoic acid?

The InChIKey is RTZAMMXBZUIQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50O16/c1-18-26(44)10-12-33(53-18)57-28-11-13-34(54-20(28)3)59-43(5,17-32(46)47)16-22-6-7-24-35(37(22)48)39(50)25-9-8-23(38(49)36(25)40(24)51)29-15-30-41(21(4)52-29)58-42-31(56-30)14-27(45)19(2)55-42/h6-9,18-21,28-31,33-34,41-42,48-49H,10-17H2,1-5H3,(H,46,47).

What are the key properties of 4-[6-(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-methyl-3-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxybutanoic acid?

4-[6-(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-methyl-3-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxybutanoic acid has a molecular weight of 822.86 g/mol, XLogP of 4.38, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-methyl-3-[6-methyl-5-(6-methyl-5-oxooxan-2-yl)oxyoxan-2-yl]oxybutanoic acid is sourced from PubChem (CID 76513740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).