[(1S,3R,13R,18S,19R,20R,21R,22S,23R,24R,25S,26S)-19,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-13-ethyl-26-hydroxy-3,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-20-yl] benzoate

C44H51NO18 — CID 162850894

About [(1S,3R,13R,18S,19R,20R,21R,22S,23R,24R,25S,26S)-19,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-13-ethyl-26-hydroxy-3,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-20-yl] benzoate

[(1S,3R,13R,18S,19R,20R,21R,22S,23R,24R,25S,26S)-19,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-13-ethyl-26-hydroxy-3,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-20-yl] benzoate (PubChem CID 162850894) has the molecular formula C44H51NO18 and a molecular weight of 881.88 g/mol. Its IUPAC name is [(1S,3R,13R,18S,19R,20R,21R,22S,23R,24R,25S,26S)-19,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-13-ethyl-26-hydroxy-3,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-20-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,3R,13R,18S,19R,20R,21R,22S,23R,24R,25S,26S)-19,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-13-ethyl-26-hydroxy-3,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-20-yl] benzoate
• PubChem CID: 162850894
• Molecular Formula: C44H51NO18
• Molecular Weight: 881.88 g/mol
• Exact Mass: 881.31
• IUPAC Name: [(1S,3R,13R,18S,19R,20R,21R,22S,23R,24R,25S,26S)-19,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-13-ethyl-26-hydroxy-3,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-20-yl] benzoate
• SMILES: CC[C@@H]1CCC(=O)O[C@H]2[C@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@@]3(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4[C@H](OC(C)=O)[C@]3(O[C@@]4(C)COC(=O)c3cccnc31)[C@@]2(C)O
• InChI: InChI=1S/C44H51NO18/c1-9-27-17-18-30(51)61-36-34(58-24(4)48)38(62-39(52)28-14-11-10-12-15-28)43(21-55-22(2)46)37(60-26(6)50)33(57-23(3)47)31-35(59-25(5)49)44(43,42(36,8)54)63-41(31,7)20-56-40(53)29-16-13-19-45-32(27)29/h10-16,19,27,31,33-38,54H,9,17-18,20-21H2,1-8H3/t27-,31-,33-,34+,35+,36+,37-,38+,41+,42+,43-,44+/m1/s1
• InChIKey: JXYRJECRZDRDLF-VKGYQEPUSA-N
• XLogP: 2.86
• TPSA: 252.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.88
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,13R,18S,19R,20R,21R,22S,23R,24R,25S,26S)-19,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-13-ethyl-26-hydroxy-3,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-20-yl] benzoate?

The IUPAC name of [(1S,3R,13R,18S,19R,20R,21R,22S,23R,24R,25S,26S)-19,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-13-ethyl-26-hydroxy-3,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-20-yl] benzoate (CID 162850894) is [(1S,3R,13R,18S,19R,20R,21R,22S,23R,24R,25S,26S)-19,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-13-ethyl-26-hydroxy-3,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-20-yl] benzoate.

What is the SMILES notation for [(1S,3R,13R,18S,19R,20R,21R,22S,23R,24R,25S,26S)-19,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-13-ethyl-26-hydroxy-3,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-20-yl] benzoate?

The canonical SMILES for [(1S,3R,13R,18S,19R,20R,21R,22S,23R,24R,25S,26S)-19,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-13-ethyl-26-hydroxy-3,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-20-yl] benzoate is CC[C@@H]1CCC(=O)O[C@H]2[C@H](OC(C)=O)[C@H](OC(=O)c3ccccc3)[C@@]3(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4[C@H](OC(C)=O)[C@]3(O[C@@]4(C)COC(=O)c3cccnc31)[C@@]2(C)O.

What is the InChIKey of [(1S,3R,13R,18S,19R,20R,21R,22S,23R,24R,25S,26S)-19,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-13-ethyl-26-hydroxy-3,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-20-yl] benzoate?

The InChIKey is JXYRJECRZDRDLF-VKGYQEPUSA-N. The full InChI is InChI=1S/C44H51NO18/c1-9-27-17-18-30(51)61-36-34(58-24(4)48)38(62-39(52)28-14-11-10-12-15-28)43(21-55-22(2)46)37(60-26(6)50)33(57-23(3)47)31-35(59-25(5)49)44(43,42(36,8)54)63-41(31,7)20-56-40(53)29-16-13-19-45-32(27)29/h10-16,19,27,31,33-38,54H,9,17-18,20-21H2,1-8H3/t27-,31-,33-,34+,35+,36+,37-,38+,41+,42+,43-,44+/m1/s1.

What are the key properties of [(1S,3R,13R,18S,19R,20R,21R,22S,23R,24R,25S,26S)-19,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-13-ethyl-26-hydroxy-3,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-20-yl] benzoate?

[(1S,3R,13R,18S,19R,20R,21R,22S,23R,24R,25S,26S)-19,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-13-ethyl-26-hydroxy-3,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-20-yl] benzoate has a molecular weight of 881.88 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,13R,18S,19R,20R,21R,22S,23R,24R,25S,26S)-19,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-13-ethyl-26-hydroxy-3,26-dimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-20-yl] benzoate is sourced from PubChem (CID 162850894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).