[(1S,3R,20R,25S)-19,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-14,25-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-18-yl] benzoate

C43H49NO19 — CID 146158755

About [(1S,3R,20R,25S)-19,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-14,25-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-18-yl] benzoate

[(1S,3R,20R,25S)-19,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-14,25-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-18-yl] benzoate (PubChem CID 146158755) has the molecular formula C43H49NO19 and a molecular weight of 883.85 g/mol. Its IUPAC name is [(1S,3R,20R,25S)-19,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-14,25-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-18-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,3R,20R,25S)-19,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-14,25-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-18-yl] benzoate
• PubChem CID: 146158755
• Molecular Formula: C43H49NO19
• Molecular Weight: 883.85 g/mol
• Exact Mass: 883.29
• IUPAC Name: [(1S,3R,20R,25S)-19,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-14,25-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-18-yl] benzoate
• SMILES: CC(=O)OC[C@@]12C(OC(C)=O)C(OC(=O)c3ccccc3)C3OC(=O)C(C)(O)C(C)c4ncccc4C(=O)OC[C@]4(C)O[C@@]1(C(OC(C)=O)C4C(OC(C)=O)C2OC(C)=O)[C@@]3(C)O
• InChI: InChI=1S/C43H49NO19/c1-20-29-27(16-13-17-44-29)37(51)56-18-39(7)28-30(57-22(3)46)34(59-24(5)48)42(19-55-21(2)45)35(60-25(6)49)31(61-36(50)26-14-11-10-12-15-26)33(62-38(52)40(20,8)53)41(9,54)43(42,63-39)32(28)58-23(4)47/h10-17,20,28,30-35,53-54H,18-19H2,1-9H3/t20?,28?,30?,31?,32?,33?,34?,35?,39-,40?,41-,42+,43-/m0/s1
• InChIKey: IQUAVJOINYOCMR-XWTRUMACSA-N
• XLogP: 1.44
• TPSA: 272.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.85
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,20R,25S)-19,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-14,25-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-18-yl] benzoate?

The IUPAC name of [(1S,3R,20R,25S)-19,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-14,25-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-18-yl] benzoate (CID 146158755) is [(1S,3R,20R,25S)-19,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-14,25-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-18-yl] benzoate.

What is the SMILES notation for [(1S,3R,20R,25S)-19,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-14,25-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-18-yl] benzoate?

The canonical SMILES for [(1S,3R,20R,25S)-19,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-14,25-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-18-yl] benzoate is CC(=O)OC[C@@]12C(OC(C)=O)C(OC(=O)c3ccccc3)C3OC(=O)C(C)(O)C(C)c4ncccc4C(=O)OC[C@]4(C)O[C@@]1(C(OC(C)=O)C4C(OC(C)=O)C2OC(C)=O)[C@@]3(C)O.

What is the InChIKey of [(1S,3R,20R,25S)-19,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-14,25-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-18-yl] benzoate?

The InChIKey is IQUAVJOINYOCMR-XWTRUMACSA-N. The full InChI is InChI=1S/C43H49NO19/c1-20-29-27(16-13-17-44-29)37(51)56-18-39(7)28-30(57-22(3)46)34(59-24(5)48)42(19-55-21(2)45)35(60-25(6)49)31(61-36(50)26-14-11-10-12-15-26)33(62-38(52)40(20,8)53)41(9,54)43(42,63-39)32(28)58-23(4)47/h10-17,20,28,30-35,53-54H,18-19H2,1-9H3/t20?,28?,30?,31?,32?,33?,34?,35?,39-,40?,41-,42+,43-/m0/s1.

What are the key properties of [(1S,3R,20R,25S)-19,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-14,25-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-18-yl] benzoate?

[(1S,3R,20R,25S)-19,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-14,25-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-18-yl] benzoate has a molecular weight of 883.85 g/mol, XLogP of 1.44, 8 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,20R,25S)-19,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-14,25-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-18-yl] benzoate is sourced from PubChem (CID 146158755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).