[(1S,3R,13R,14S,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-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-19-yl] 1-methyl-6-oxopyridine-3-carboxylate

C43H50N2O19 — CID 162855351

IUPAC[(1S,3R,13R,14S,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-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-19-yl] 1-methyl-6-oxopyridine-3-carboxylate
SMILESCC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(=O)c1ccc(=O)n(C)c1)[C@]4(C)O
InChIInChI=1S/C43H50N2O19/c1-19-20(2)37(52)62-34-32(59-23(5)48)36(63-38(53)26-13-14-28(51)45(10)16-26)42(18-56-21(3)46)35(61-25(7)50)31(58-22(4)47)29-33(60-24(6)49)43(42,41(34,9)55)64-40(29,8)17-57-39(54)27-12-11-15-44-30(19)27/h11-16,19-20,29,31-36,55H,17-18H2,1-10H3/t19-,20+,29-,31-,32+,33-,34+,35-,36+,40+,41+,42-,43+/m1/s1
InChIKeyXORHGUAWVKAJST-XUAFCPGYSA-N
MW898.87 g/mol
LogP1.03
Rot. Bonds8

About [(1S,3R,13R,14S,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-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-19-yl] 1-methyl-6-oxopyridine-3-carboxylate

[(1S,3R,13R,14S,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-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-19-yl] 1-methyl-6-oxopyridine-3-carboxylate (PubChem CID 162855351) has the molecular formula C43H50N2O19 and a molecular weight of 898.87 g/mol. Its IUPAC name is [(1S,3R,13R,14S,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-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-19-yl] 1-methyl-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Name[(1S,3R,13R,14S,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-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-19-yl] 1-methyl-6-oxopyridine-3-carboxylate
PubChem CID162855351
Molecular FormulaC43H50N2O19
Molecular Weight898.87 g/mol
Exact Mass898.30
IUPAC Name[(1S,3R,13R,14S,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-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-19-yl] 1-methyl-6-oxopyridine-3-carboxylate
SMILESCC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(=O)c1ccc(=O)n(C)c1)[C@]4(C)O
InChIInChI=1S/C43H50N2O19/c1-19-20(2)37(52)62-34-32(59-23(5)48)36(63-38(53)26-13-14-28(51)45(10)16-26)42(18-56-21(3)46)35(61-25(7)50)31(58-22(4)47)29-33(60-24(6)49)43(42,41(34,9)55)64-40(29,8)17-57-39(54)27-12-11-15-44-30(19)27/h11-16,19-20,29,31-36,55H,17-18H2,1-10H3/t19-,20+,29-,31-,32+,33-,34+,35-,36+,40+,41+,42-,43+/m1/s1
InChIKeyXORHGUAWVKAJST-XUAFCPGYSA-N
XLogP1.03
TPSA274.75 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.87
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze [(1S,3R,13R,14S,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-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-19-yl] 1-methyl-6-oxopyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,13R,14S,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-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-19-yl] 1-methyl-6-oxopyridine-3-carboxylate?
The IUPAC name of [(1S,3R,13R,14S,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-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-19-yl] 1-methyl-6-oxopyridine-3-carboxylate (CID 162855351) is [(1S,3R,13R,14S,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-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-19-yl] 1-methyl-6-oxopyridine-3-carboxylate.
What is the SMILES notation for [(1S,3R,13R,14S,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-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-19-yl] 1-methyl-6-oxopyridine-3-carboxylate?
The canonical SMILES for [(1S,3R,13R,14S,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-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-19-yl] 1-methyl-6-oxopyridine-3-carboxylate is CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(=O)c1ccc(=O)n(C)c1)[C@]4(C)O.
What is the InChIKey of [(1S,3R,13R,14S,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-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-19-yl] 1-methyl-6-oxopyridine-3-carboxylate?
The InChIKey is XORHGUAWVKAJST-XUAFCPGYSA-N. The full InChI is InChI=1S/C43H50N2O19/c1-19-20(2)37(52)62-34-32(59-23(5)48)36(63-38(53)26-13-14-28(51)45(10)16-26)42(18-56-21(3)46)35(61-25(7)50)31(58-22(4)47)29-33(60-24(6)49)43(42,41(34,9)55)64-40(29,8)17-57-39(54)27-12-11-15-44-30(19)27/h11-16,19-20,29,31-36,55H,17-18H2,1-10H3/t19-,20+,29-,31-,32+,33-,34+,35-,36+,40+,41+,42-,43+/m1/s1.
What are the key properties of [(1S,3R,13R,14S,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-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-19-yl] 1-methyl-6-oxopyridine-3-carboxylate?
[(1S,3R,13R,14S,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-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-19-yl] 1-methyl-6-oxopyridine-3-carboxylate has a molecular weight of 898.87 g/mol, XLogP of 1.03, 8 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,13R,14S,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-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-19-yl] 1-methyl-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 162855351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).