[6-[6-[6-[[3-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-8,9-dihydroxy-6-[5-hydroxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate

C56H82O25 — CID 85053722

About [6-[6-[6-[[3-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-8,9-dihydroxy-6-[5-hydroxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate

[6-[6-[6-[[3-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-8,9-dihydroxy-6-[5-hydroxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate (PubChem CID 85053722) has the molecular formula C56H82O25 and a molecular weight of 1155.25 g/mol. Its IUPAC name is [6-[6-[6-[[3-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-8,9-dihydroxy-6-[5-hydroxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [6-[6-[6-[[3-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-8,9-dihydroxy-6-[5-hydroxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate
• PubChem CID: 85053722
• Molecular Formula: C56H82O25
• Molecular Weight: 1155.25 g/mol
• Exact Mass: 1154.51
• IUPAC Name: [6-[6-[6-[[3-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-8,9-dihydroxy-6-[5-hydroxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate
• SMILES: COC(C(=O)C(O)C(C)O)C1Cc2cc3cc(OC4CC(OC5CC(O)C(OC)C(C)O5)C(O)C(C)O4)cc(O)c3c(O)c2C(=O)C1OC1CC(OC2CC(OC3CC(C)(O)C(OC(=O)C(C)C)C(C)O3)C(O)C(C)O2)C(O)C(C)O1
• InChI: InChI=1S/C56H82O25/c1-21(2)55(67)81-54-27(8)75-41(20-56(54,9)68)79-36-18-39(72-24(5)47(36)63)78-35-19-40(73-25(6)46(35)62)80-53-31(52(70-11)50(66)44(60)22(3)57)14-29-12-28-13-30(15-32(58)42(28)48(64)43(29)49(53)65)76-38-17-34(45(61)23(4)71-38)77-37-16-33(59)51(69-10)26(7)74-37/h12-13,15,21-27,31,33-41,44-47,51-54,57-64,68H,14,16-20H2,1-11H3
• InChIKey: LVQLLOXZUPHSMZ-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 353.27 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.25
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of [6-[6-[6-[[3-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-8,9-dihydroxy-6-[5-hydroxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate?

The IUPAC name of [6-[6-[6-[[3-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-8,9-dihydroxy-6-[5-hydroxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate (CID 85053722) is [6-[6-[6-[[3-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-8,9-dihydroxy-6-[5-hydroxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate.

What is the SMILES notation for [6-[6-[6-[[3-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-8,9-dihydroxy-6-[5-hydroxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate?

The canonical SMILES for [6-[6-[6-[[3-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-8,9-dihydroxy-6-[5-hydroxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate is COC(C(=O)C(O)C(C)O)C1Cc2cc3cc(OC4CC(OC5CC(O)C(OC)C(C)O5)C(O)C(C)O4)cc(O)c3c(O)c2C(=O)C1OC1CC(OC2CC(OC3CC(C)(O)C(OC(=O)C(C)C)C(C)O3)C(O)C(C)O2)C(O)C(C)O1.

What is the InChIKey of [6-[6-[6-[[3-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-8,9-dihydroxy-6-[5-hydroxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate?

The InChIKey is LVQLLOXZUPHSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H82O25/c1-21(2)55(67)81-54-27(8)75-41(20-56(54,9)68)79-36-18-39(72-24(5)47(36)63)78-35-19-40(73-25(6)46(35)62)80-53-31(52(70-11)50(66)44(60)22(3)57)14-29-12-28-13-30(15-32(58)42(28)48(64)43(29)49(53)65)76-38-17-34(45(61)23(4)71-38)77-37-16-33(59)51(69-10)26(7)74-37/h12-13,15,21-27,31,33-41,44-47,51-54,57-64,68H,14,16-20H2,1-11H3.

What are the key properties of [6-[6-[6-[[3-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-8,9-dihydroxy-6-[5-hydroxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate?

[6-[6-[6-[[3-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-8,9-dihydroxy-6-[5-hydroxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate has a molecular weight of 1155.25 g/mol, XLogP of 1.30, 18 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[6-[6-[[3-(3,4-dihydroxy-1-methoxy-2-oxopentyl)-8,9-dihydroxy-6-[5-hydroxy-4-(4-hydroxy-5-methoxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 85053722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).