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

C48H52N2O19 — CID 11969749

IUPAC[(1S,14R,17S,23R,24R,25S)-19,22,24-triacetyloxy-20-(acetyloxymethyl)-21-benzoyloxy-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-18-yl] 1-methyl-6-oxopyridine-3-carboxylate
SMILESCC(=O)OCC12C(OC(=O)c3ccccc3)C(OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14OC3(C)COC(=O)c1cccnc1C(C)[C@@H](C)C(=O)O[C@@H](C(OC(=O)c1ccc(=O)n(C)c1)C2OC(C)=O)[C@]4(C)O
InChIInChI=1S/C48H52N2O19/c1-23-24(2)41(56)67-38-36(66-43(58)30-17-18-32(55)50(9)20-30)40(65-28(6)54)47(22-61-25(3)51)39(68-42(57)29-14-11-10-12-15-29)35(63-26(4)52)33-37(64-27(5)53)48(47,46(38,8)60)69-45(33,7)21-62-44(59)31-16-13-19-49-34(23)31/h10-20,23-24,33,35-40,60H,21-22H2,1-9H3/t23?,24-,33-,35?,36?,37-,38+,39?,40?,45?,46+,47?,48+/m1/s1
InChIKeyOIYGAGDGUHYHMX-IJEVXZEZSA-N
MW960.94 g/mol
LogP2.32
Rot. Bonds9

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

[(1S,14R,17S,23R,24R,25S)-19,22,24-triacetyloxy-20-(acetyloxymethyl)-21-benzoyloxy-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-18-yl] 1-methyl-6-oxopyridine-3-carboxylate (PubChem CID 11969749) has the molecular formula C48H52N2O19 and a molecular weight of 960.94 g/mol. Its IUPAC name is [(1S,14R,17S,23R,24R,25S)-19,22,24-triacetyloxy-20-(acetyloxymethyl)-21-benzoyloxy-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-18-yl] 1-methyl-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Name[(1S,14R,17S,23R,24R,25S)-19,22,24-triacetyloxy-20-(acetyloxymethyl)-21-benzoyloxy-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-18-yl] 1-methyl-6-oxopyridine-3-carboxylate
PubChem CID11969749
Molecular FormulaC48H52N2O19
Molecular Weight960.94 g/mol
Exact Mass960.32
IUPAC Name[(1S,14R,17S,23R,24R,25S)-19,22,24-triacetyloxy-20-(acetyloxymethyl)-21-benzoyloxy-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-18-yl] 1-methyl-6-oxopyridine-3-carboxylate
SMILESCC(=O)OCC12C(OC(=O)c3ccccc3)C(OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14OC3(C)COC(=O)c1cccnc1C(C)[C@@H](C)C(=O)O[C@@H](C(OC(=O)c1ccc(=O)n(C)c1)C2OC(C)=O)[C@]4(C)O
InChIInChI=1S/C48H52N2O19/c1-23-24(2)41(56)67-38-36(66-43(58)30-17-18-32(55)50(9)20-30)40(65-28(6)54)47(22-61-25(3)51)39(68-42(57)29-14-11-10-12-15-29)35(63-26(4)52)33-37(64-27(5)53)48(47,46(38,8)60)69-45(33,7)21-62-44(59)31-16-13-19-49-34(23)31/h10-20,23-24,33,35-40,60H,21-22H2,1-9H3/t23?,24-,33-,35?,36?,37-,38+,39?,40?,45?,46+,47?,48+/m1/s1
InChIKeyOIYGAGDGUHYHMX-IJEVXZEZSA-N
XLogP2.32
TPSA274.75 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.94
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,14R,17S,23R,24R,25S)-19,22,24-triacetyloxy-20-(acetyloxymethyl)-21-benzoyloxy-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-18-yl] 1-methyl-6-oxopyridine-3-carboxylate?
The IUPAC name of [(1S,14R,17S,23R,24R,25S)-19,22,24-triacetyloxy-20-(acetyloxymethyl)-21-benzoyloxy-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-18-yl] 1-methyl-6-oxopyridine-3-carboxylate (CID 11969749) is [(1S,14R,17S,23R,24R,25S)-19,22,24-triacetyloxy-20-(acetyloxymethyl)-21-benzoyloxy-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-18-yl] 1-methyl-6-oxopyridine-3-carboxylate.
What is the SMILES notation for [(1S,14R,17S,23R,24R,25S)-19,22,24-triacetyloxy-20-(acetyloxymethyl)-21-benzoyloxy-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-18-yl] 1-methyl-6-oxopyridine-3-carboxylate?
The canonical SMILES for [(1S,14R,17S,23R,24R,25S)-19,22,24-triacetyloxy-20-(acetyloxymethyl)-21-benzoyloxy-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-18-yl] 1-methyl-6-oxopyridine-3-carboxylate is CC(=O)OCC12C(OC(=O)c3ccccc3)C(OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14OC3(C)COC(=O)c1cccnc1C(C)[C@@H](C)C(=O)O[C@@H](C(OC(=O)c1ccc(=O)n(C)c1)C2OC(C)=O)[C@]4(C)O.
What is the InChIKey of [(1S,14R,17S,23R,24R,25S)-19,22,24-triacetyloxy-20-(acetyloxymethyl)-21-benzoyloxy-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-18-yl] 1-methyl-6-oxopyridine-3-carboxylate?
The InChIKey is OIYGAGDGUHYHMX-IJEVXZEZSA-N. The full InChI is InChI=1S/C48H52N2O19/c1-23-24(2)41(56)67-38-36(66-43(58)30-17-18-32(55)50(9)20-30)40(65-28(6)54)47(22-61-25(3)51)39(68-42(57)29-14-11-10-12-15-29)35(63-26(4)52)33-37(64-27(5)53)48(47,46(38,8)60)69-45(33,7)21-62-44(59)31-16-13-19-49-34(23)31/h10-20,23-24,33,35-40,60H,21-22H2,1-9H3/t23?,24-,33-,35?,36?,37-,38+,39?,40?,45?,46+,47?,48+/m1/s1.
What are the key properties of [(1S,14R,17S,23R,24R,25S)-19,22,24-triacetyloxy-20-(acetyloxymethyl)-21-benzoyloxy-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-18-yl] 1-methyl-6-oxopyridine-3-carboxylate?
[(1S,14R,17S,23R,24R,25S)-19,22,24-triacetyloxy-20-(acetyloxymethyl)-21-benzoyloxy-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-18-yl] 1-methyl-6-oxopyridine-3-carboxylate has a molecular weight of 960.94 g/mol, XLogP of 2.32, 9 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,14R,17S,23R,24R,25S)-19,22,24-triacetyloxy-20-(acetyloxymethyl)-21-benzoyloxy-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-18-yl] 1-methyl-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 11969749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).