[19,21,24-triacetyloxy-20-(acetyloxymethyl)-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-22-yl] 2-methylpropanoate

C38H49NO17 — CID 162842209

About [19,21,24-triacetyloxy-20-(acetyloxymethyl)-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-22-yl] 2-methylpropanoate

[19,21,24-triacetyloxy-20-(acetyloxymethyl)-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-22-yl] 2-methylpropanoate (PubChem CID 162842209) has the molecular formula C38H49NO17 and a molecular weight of 791.80 g/mol. Its IUPAC name is [19,21,24-triacetyloxy-20-(acetyloxymethyl)-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-22-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [19,21,24-triacetyloxy-20-(acetyloxymethyl)-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-22-yl] 2-methylpropanoate
• PubChem CID: 162842209
• Molecular Formula: C38H49NO17
• Molecular Weight: 791.80 g/mol
• Exact Mass: 791.30
• IUPAC Name: [19,21,24-triacetyloxy-20-(acetyloxymethyl)-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-22-yl] 2-methylpropanoate
• SMILES: CC(=O)OCC12C(OC(C)=O)C(O)C3OC(=O)C(C)C(C)c4ncccc4C(=O)OCC4(C)OC1(C(OC(C)=O)C4C(OC(=O)C(C)C)C2OC(C)=O)C3(C)O
• InChI: InChI=1S/C38H49NO17/c1-16(2)32(45)54-27-24-28(51-20(6)41)38-36(10,48)29(26(44)30(52-21(7)42)37(38,15-49-19(5)40)31(27)53-22(8)43)55-33(46)18(4)17(3)25-23(12-11-13-39-25)34(47)50-14-35(24,9)56-38/h11-13,16-18,24,26-31,44,48H,14-15H2,1-10H3
• InChIKey: FTVZGYNRAJCJOI-UHFFFAOYSA-N
• XLogP: 1.10
• TPSA: 246.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.80
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [19,21,24-triacetyloxy-20-(acetyloxymethyl)-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-22-yl] 2-methylpropanoate?

The IUPAC name of [19,21,24-triacetyloxy-20-(acetyloxymethyl)-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-22-yl] 2-methylpropanoate (CID 162842209) is [19,21,24-triacetyloxy-20-(acetyloxymethyl)-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-22-yl] 2-methylpropanoate.

What is the SMILES notation for [19,21,24-triacetyloxy-20-(acetyloxymethyl)-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-22-yl] 2-methylpropanoate?

The canonical SMILES for [19,21,24-triacetyloxy-20-(acetyloxymethyl)-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-22-yl] 2-methylpropanoate is CC(=O)OCC12C(OC(C)=O)C(O)C3OC(=O)C(C)C(C)c4ncccc4C(=O)OCC4(C)OC1(C(OC(C)=O)C4C(OC(=O)C(C)C)C2OC(C)=O)C3(C)O.

What is the InChIKey of [19,21,24-triacetyloxy-20-(acetyloxymethyl)-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-22-yl] 2-methylpropanoate?

The InChIKey is FTVZGYNRAJCJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49NO17/c1-16(2)32(45)54-27-24-28(51-20(6)41)38-36(10,48)29(26(44)30(52-21(7)42)37(38,15-49-19(5)40)31(27)53-22(8)43)55-33(46)18(4)17(3)25-23(12-11-13-39-25)34(47)50-14-35(24,9)56-38/h11-13,16-18,24,26-31,44,48H,14-15H2,1-10H3.

What are the key properties of [19,21,24-triacetyloxy-20-(acetyloxymethyl)-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-22-yl] 2-methylpropanoate?

[19,21,24-triacetyloxy-20-(acetyloxymethyl)-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-22-yl] 2-methylpropanoate has a molecular weight of 791.80 g/mol, XLogP of 1.10, 7 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [19,21,24-triacetyloxy-20-(acetyloxymethyl)-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-22-yl] 2-methylpropanoate is sourced from PubChem (CID 162842209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).