[18,21,24-triacetyloxy-20-(acetyloxymethyl)-19-benzoyloxy-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] benzoate

About [18,21,24-triacetyloxy-20-(acetyloxymethyl)-19-benzoyloxy-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] benzoate

[18,21,24-triacetyloxy-20-(acetyloxymethyl)-19-benzoyloxy-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] benzoate (PubChem CID 102071179) has the molecular formula C48H51NO17 and a molecular weight of 913.93 g/mol. Its IUPAC name is [18,21,24-triacetyloxy-20-(acetyloxymethyl)-19-benzoyloxy-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] benzoate.

Molecular Properties

Compound Name	[18,21,24-triacetyloxy-20-(acetyloxymethyl)-19-benzoyloxy-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] benzoate
PubChem CID	102071179
Molecular Formula	C48H51NO17
Molecular Weight	913.93 g/mol
Exact Mass	913.32
IUPAC Name	[18,21,24-triacetyloxy-20-(acetyloxymethyl)-19-benzoyloxy-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] benzoate
SMILES	CC(=O)OCC12C(OC(=O)c3ccccc3)C(OC(C)=O)C3OC(=O)C(C)C(C)c4ncccc4C(=O)OCC4(C)OC1(C3C)C(OC(C)=O)C4C(OC(=O)c1ccccc1)C2OC(C)=O
InChI	InChI=1S/C48H51NO17/c1-24-25(2)42(54)63-36-26(3)48-39(61-29(6)52)34(46(8,66-48)22-59-45(57)33-20-15-21-49-35(24)33)37(64-43(55)31-16-11-9-12-17-31)40(62-30(7)53)47(48,23-58-27(4)50)41(38(36)60-28(5)51)65-44(56)32-18-13-10-14-19-32/h9-21,24-26,34,36-41H,22-23H2,1-8H3
InChIKey	SZEYJLUMYXIBAE-UHFFFAOYSA-N
XLogP	4.51
TPSA	232.52 Å²
H-Bond Donors
H-Bond Acceptors	18
Rotatable Bonds	9
Heavy Atoms	66
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.93
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [18,21,24-triacetyloxy-20-(acetyloxymethyl)-19-benzoyloxy-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] benzoate?

The IUPAC name of [18,21,24-triacetyloxy-20-(acetyloxymethyl)-19-benzoyloxy-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] benzoate (CID 102071179) is [18,21,24-triacetyloxy-20-(acetyloxymethyl)-19-benzoyloxy-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] benzoate.

What is the SMILES notation for [18,21,24-triacetyloxy-20-(acetyloxymethyl)-19-benzoyloxy-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] benzoate?

The canonical SMILES for [18,21,24-triacetyloxy-20-(acetyloxymethyl)-19-benzoyloxy-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] benzoate is CC(=O)OCC12C(OC(=O)c3ccccc3)C(OC(C)=O)C3OC(=O)C(C)C(C)c4ncccc4C(=O)OCC4(C)OC1(C3C)C(OC(C)=O)C4C(OC(=O)c1ccccc1)C2OC(C)=O.

What is the InChIKey of [18,21,24-triacetyloxy-20-(acetyloxymethyl)-19-benzoyloxy-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] benzoate?

The InChIKey is SZEYJLUMYXIBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H51NO17/c1-24-25(2)42(54)63-36-26(3)48-39(61-29(6)52)34(46(8,66-48)22-59-45(57)33-20-15-21-49-35(24)33)37(64-43(55)31-16-11-9-12-17-31)40(62-30(7)53)47(48,23-58-27(4)50)41(38(36)60-28(5)51)65-44(56)32-18-13-10-14-19-32/h9-21,24-26,34,36-41H,22-23H2,1-8H3.

What are the key properties of [18,21,24-triacetyloxy-20-(acetyloxymethyl)-19-benzoyloxy-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] benzoate?

[18,21,24-triacetyloxy-20-(acetyloxymethyl)-19-benzoyloxy-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] benzoate has a molecular weight of 913.93 g/mol, XLogP of 4.51, 9 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [18,21,24-triacetyloxy-20-(acetyloxymethyl)-19-benzoyloxy-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] benzoate is sourced from PubChem (CID 102071179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).