[(1S,3R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-15,19,22,23-tetraacetyloxy-21-(acetyloxymethyl)-20-benzoyloxy-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-25-yl] benzoate

C50H53NO20 — CID 53360704

About [(1S,3R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-15,19,22,23-tetraacetyloxy-21-(acetyloxymethyl)-20-benzoyloxy-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-25-yl] benzoate

[(1S,3R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-15,19,22,23-tetraacetyloxy-21-(acetyloxymethyl)-20-benzoyloxy-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-25-yl] benzoate (PubChem CID 53360704) has the molecular formula C50H53NO20 and a molecular weight of 987.96 g/mol. Its IUPAC name is [(1S,3R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-15,19,22,23-tetraacetyloxy-21-(acetyloxymethyl)-20-benzoyloxy-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-25-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,3R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-15,19,22,23-tetraacetyloxy-21-(acetyloxymethyl)-20-benzoyloxy-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-25-yl] benzoate
• PubChem CID: 53360704
• Molecular Formula: C50H53NO20
• Molecular Weight: 987.96 g/mol
• Exact Mass: 987.32
• IUPAC Name: [(1S,3R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-15,19,22,23-tetraacetyloxy-21-(acetyloxymethyl)-20-benzoyloxy-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-25-yl] benzoate
• SMILES: CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CCC(C)(OC(C)=O)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1)[C@]4(C)O
• InChI: InChI=1S/C50H53NO20/c1-26(52)62-25-49-40(66-29(4)55)36(64-27(2)53)35-38(67-42(57)31-16-11-9-12-17-31)50(49)48(8,61)39(37(65-28(3)54)41(49)68-43(58)32-18-13-10-14-19-32)69-45(60)46(6,70-30(5)56)22-21-34-33(20-15-23-51-34)44(59)63-24-47(35,7)71-50/h9-20,23,35-41,61H,21-22,24-25H2,1-8H3/t35-,36-,37+,38-,39+,40-,41+,46?,47+,48+,49-,50+/m1/s1
• InChIKey: UASPCJAJXBQHDM-RENHVERASA-N
• XLogP: 3.14
• TPSA: 279.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.96
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-15,19,22,23-tetraacetyloxy-21-(acetyloxymethyl)-20-benzoyloxy-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-25-yl] benzoate?

The IUPAC name of [(1S,3R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-15,19,22,23-tetraacetyloxy-21-(acetyloxymethyl)-20-benzoyloxy-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-25-yl] benzoate (CID 53360704) is [(1S,3R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-15,19,22,23-tetraacetyloxy-21-(acetyloxymethyl)-20-benzoyloxy-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-25-yl] benzoate.

What is the SMILES notation for [(1S,3R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-15,19,22,23-tetraacetyloxy-21-(acetyloxymethyl)-20-benzoyloxy-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-25-yl] benzoate?

The canonical SMILES for [(1S,3R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-15,19,22,23-tetraacetyloxy-21-(acetyloxymethyl)-20-benzoyloxy-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-25-yl] benzoate is CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(=O)c4ccccc4)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CCC(C)(OC(C)=O)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(=O)c1ccccc1)[C@]4(C)O.

What is the InChIKey of [(1S,3R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-15,19,22,23-tetraacetyloxy-21-(acetyloxymethyl)-20-benzoyloxy-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-25-yl] benzoate?

The InChIKey is UASPCJAJXBQHDM-RENHVERASA-N. The full InChI is InChI=1S/C50H53NO20/c1-26(52)62-25-49-40(66-29(4)55)36(64-27(2)53)35-38(67-42(57)31-16-11-9-12-17-31)50(49)48(8,61)39(37(65-28(3)54)41(49)68-43(58)32-18-13-10-14-19-32)69-45(60)46(6,70-30(5)56)22-21-34-33(20-15-23-51-34)44(59)63-24-47(35,7)71-50/h9-20,23,35-41,61H,21-22,24-25H2,1-8H3/t35-,36-,37+,38-,39+,40-,41+,46?,47+,48+,49-,50+/m1/s1.

What are the key properties of [(1S,3R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-15,19,22,23-tetraacetyloxy-21-(acetyloxymethyl)-20-benzoyloxy-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-25-yl] benzoate?

[(1S,3R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-15,19,22,23-tetraacetyloxy-21-(acetyloxymethyl)-20-benzoyloxy-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-25-yl] benzoate has a molecular weight of 987.96 g/mol, XLogP of 3.14, 10 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-15,19,22,23-tetraacetyloxy-21-(acetyloxymethyl)-20-benzoyloxy-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-25-yl] benzoate is sourced from PubChem (CID 53360704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).