[3,4-diacetyloxy-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxy-6-[(7,13,14-trimethoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]oxan-2-yl]methyl acetate

C41H44O23 — CID 163066757

About [3,4-diacetyloxy-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxy-6-[(7,13,14-trimethoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]oxan-2-yl]methyl acetate

[3,4-diacetyloxy-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxy-6-[(7,13,14-trimethoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]oxan-2-yl]methyl acetate (PubChem CID 163066757) has the molecular formula C41H44O23 and a molecular weight of 904.78 g/mol. Its IUPAC name is [3,4-diacetyloxy-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxy-6-[(7,13,14-trimethoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3,4-diacetyloxy-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxy-6-[(7,13,14-trimethoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]oxan-2-yl]methyl acetate
• PubChem CID: 163066757
• Molecular Formula: C41H44O23
• Molecular Weight: 904.78 g/mol
• Exact Mass: 904.23
• IUPAC Name: [3,4-diacetyloxy-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxy-6-[(7,13,14-trimethoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]oxan-2-yl]methyl acetate
• SMILES: COc1cc2c(=O)oc3c(OC)c(OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC4OC(C)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)cc4c(=O)oc(c1OC)c2c34
• InChI: InChI=1S/C41H44O23/c1-14-28(55-16(3)43)34(57-18(5)45)36(59-20(7)47)40(54-14)64-37-35(58-19(6)46)31(56-17(4)44)25(13-53-15(2)42)61-41(37)60-24-12-22-27-26-21(38(48)63-33(27)30(24)52-10)11-23(50-8)29(51-9)32(26)62-39(22)49/h11-12,14,25,28,31,34-37,40-41H,13H2,1-10H3
• InChIKey: NBNDZYINMKEYTC-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 282.83 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.78
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,4-diacetyloxy-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxy-6-[(7,13,14-trimethoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]oxan-2-yl]methyl acetate?

The IUPAC name of [3,4-diacetyloxy-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxy-6-[(7,13,14-trimethoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]oxan-2-yl]methyl acetate (CID 163066757) is [3,4-diacetyloxy-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxy-6-[(7,13,14-trimethoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [3,4-diacetyloxy-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxy-6-[(7,13,14-trimethoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [3,4-diacetyloxy-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxy-6-[(7,13,14-trimethoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]oxan-2-yl]methyl acetate is COc1cc2c(=O)oc3c(OC)c(OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC4OC(C)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)cc4c(=O)oc(c1OC)c2c34.

What is the InChIKey of [3,4-diacetyloxy-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxy-6-[(7,13,14-trimethoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]oxan-2-yl]methyl acetate?

The InChIKey is NBNDZYINMKEYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44O23/c1-14-28(55-16(3)43)34(57-18(5)45)36(59-20(7)47)40(54-14)64-37-35(58-19(6)46)31(56-17(4)44)25(13-53-15(2)42)61-41(37)60-24-12-22-27-26-21(38(48)63-33(27)30(24)52-10)11-23(50-8)29(51-9)32(26)62-39(22)49/h11-12,14,25,28,31,34-37,40-41H,13H2,1-10H3.

What are the key properties of [3,4-diacetyloxy-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxy-6-[(7,13,14-trimethoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]oxan-2-yl]methyl acetate?

[3,4-diacetyloxy-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxy-6-[(7,13,14-trimethoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]oxan-2-yl]methyl acetate has a molecular weight of 904.78 g/mol, XLogP of 1.97, 14 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-diacetyloxy-5-(3,4,5-triacetyloxy-6-methyloxan-2-yl)oxy-6-[(7,13,14-trimethoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 163066757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).