[6-[[8-acetyloxy-9-[5-acetyloxy-4-[5-(4,5-diacetyloxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3,4a-dihydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrobenzo[a]anthracen-12b-yl]oxy]-2-methyloxan-3-yl] acetate

C53H66O22 — CID 14314023

About [6-[[8-acetyloxy-9-[5-acetyloxy-4-[5-(4,5-diacetyloxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3,4a-dihydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrobenzo[a]anthracen-12b-yl]oxy]-2-methyloxan-3-yl] acetate

[6-[[8-acetyloxy-9-[5-acetyloxy-4-[5-(4,5-diacetyloxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3,4a-dihydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrobenzo[a]anthracen-12b-yl]oxy]-2-methyloxan-3-yl] acetate (PubChem CID 14314023) has the molecular formula C53H66O22 and a molecular weight of 1055.09 g/mol. Its IUPAC name is [6-[[8-acetyloxy-9-[5-acetyloxy-4-[5-(4,5-diacetyloxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3,4a-dihydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrobenzo[a]anthracen-12b-yl]oxy]-2-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [6-[[8-acetyloxy-9-[5-acetyloxy-4-[5-(4,5-diacetyloxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3,4a-dihydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrobenzo[a]anthracen-12b-yl]oxy]-2-methyloxan-3-yl] acetate
• PubChem CID: 14314023
• Molecular Formula: C53H66O22
• Molecular Weight: 1055.09 g/mol
• Exact Mass: 1054.40
• IUPAC Name: [6-[[8-acetyloxy-9-[5-acetyloxy-4-[5-(4,5-diacetyloxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3,4a-dihydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrobenzo[a]anthracen-12b-yl]oxy]-2-methyloxan-3-yl] acetate
• SMILES: CC(=O)Oc1c(C2CC(OC3CCC(OC4CC(OC(C)=O)C(OC(C)=O)C(C)O4)C(C)O3)C(OC(C)=O)C(C)O2)ccc2c1C(=O)C1=C(C2=O)C2(OC3CCC(OC(C)=O)C(C)O3)C(=O)CC(C)(O)CC2(O)C=C1
• InChI: InChI=1S/C53H66O22/c1-23-35(68-27(5)54)14-16-42(66-23)75-53-40(59)21-51(10,62)22-52(53,63)18-17-34-45(53)47(61)33-12-11-32(50(72-31(9)58)44(33)46(34)60)37-19-38(48(25(3)64-37)70-29(7)56)74-41-15-13-36(24(2)65-41)73-43-20-39(69-28(6)55)49(26(4)67-43)71-30(8)57/h11-12,17-18,23-26,35-39,41-43,48-49,62-63H,13-16,19-22H2,1-10H3
• InChIKey: AANLTWCAPAQCNS-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 287.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1055.09
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[[8-acetyloxy-9-[5-acetyloxy-4-[5-(4,5-diacetyloxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3,4a-dihydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrobenzo[a]anthracen-12b-yl]oxy]-2-methyloxan-3-yl] acetate?

The IUPAC name of [6-[[8-acetyloxy-9-[5-acetyloxy-4-[5-(4,5-diacetyloxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3,4a-dihydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrobenzo[a]anthracen-12b-yl]oxy]-2-methyloxan-3-yl] acetate (CID 14314023) is [6-[[8-acetyloxy-9-[5-acetyloxy-4-[5-(4,5-diacetyloxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3,4a-dihydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrobenzo[a]anthracen-12b-yl]oxy]-2-methyloxan-3-yl] acetate.

What is the SMILES notation for [6-[[8-acetyloxy-9-[5-acetyloxy-4-[5-(4,5-diacetyloxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3,4a-dihydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrobenzo[a]anthracen-12b-yl]oxy]-2-methyloxan-3-yl] acetate?

The canonical SMILES for [6-[[8-acetyloxy-9-[5-acetyloxy-4-[5-(4,5-diacetyloxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3,4a-dihydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrobenzo[a]anthracen-12b-yl]oxy]-2-methyloxan-3-yl] acetate is CC(=O)Oc1c(C2CC(OC3CCC(OC4CC(OC(C)=O)C(OC(C)=O)C(C)O4)C(C)O3)C(OC(C)=O)C(C)O2)ccc2c1C(=O)C1=C(C2=O)C2(OC3CCC(OC(C)=O)C(C)O3)C(=O)CC(C)(O)CC2(O)C=C1.

What is the InChIKey of [6-[[8-acetyloxy-9-[5-acetyloxy-4-[5-(4,5-diacetyloxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3,4a-dihydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrobenzo[a]anthracen-12b-yl]oxy]-2-methyloxan-3-yl] acetate?

The InChIKey is AANLTWCAPAQCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H66O22/c1-23-35(68-27(5)54)14-16-42(66-23)75-53-40(59)21-51(10,62)22-52(53,63)18-17-34-45(53)47(61)33-12-11-32(50(72-31(9)58)44(33)46(34)60)37-19-38(48(25(3)64-37)70-29(7)56)74-41-15-13-36(24(2)65-41)73-43-20-39(69-28(6)55)49(26(4)67-43)71-30(8)57/h11-12,17-18,23-26,35-39,41-43,48-49,62-63H,13-16,19-22H2,1-10H3.

What are the key properties of [6-[[8-acetyloxy-9-[5-acetyloxy-4-[5-(4,5-diacetyloxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3,4a-dihydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrobenzo[a]anthracen-12b-yl]oxy]-2-methyloxan-3-yl] acetate?

[6-[[8-acetyloxy-9-[5-acetyloxy-4-[5-(4,5-diacetyloxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3,4a-dihydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrobenzo[a]anthracen-12b-yl]oxy]-2-methyloxan-3-yl] acetate has a molecular weight of 1055.09 g/mol, XLogP of 3.99, 12 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[8-acetyloxy-9-[5-acetyloxy-4-[5-(4,5-diacetyloxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3,4a-dihydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrobenzo[a]anthracen-12b-yl]oxy]-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 14314023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).