[(1S,3R,13S,14S,17S,18R,19R,20R,21S,22R,23R,24R,25S)-19,21,22,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-20-[[(2R)-2-methylbutanoyl]oxymethyl]-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-18-yl] 1-methyl-6-oxopyridine-3-carboxylate

C46H56N2O19 — CID 163008802

About [(1S,3R,13S,14S,17S,18R,19R,20R,21S,22R,23R,24R,25S)-19,21,22,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-20-[[(2R)-2-methylbutanoyl]oxymethyl]-6,15-dioxo-2,5,16-trioxa-9-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,3R,13S,14S,17S,18R,19R,20R,21S,22R,23R,24R,25S)-19,21,22,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-20-[[(2R)-2-methylbutanoyl]oxymethyl]-6,15-dioxo-2,5,16-trioxa-9-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 163008802) has the molecular formula C46H56N2O19 and a molecular weight of 940.95 g/mol. Its IUPAC name is [(1S,3R,13S,14S,17S,18R,19R,20R,21S,22R,23R,24R,25S)-19,21,22,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-20-[[(2R)-2-methylbutanoyl]oxymethyl]-6,15-dioxo-2,5,16-trioxa-9-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,3R,13S,14S,17S,18R,19R,20R,21S,22R,23R,24R,25S)-19,21,22,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-20-[[(2R)-2-methylbutanoyl]oxymethyl]-6,15-dioxo-2,5,16-trioxa-9-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: 163008802
• Molecular Formula: C46H56N2O19
• Molecular Weight: 940.95 g/mol
• Exact Mass: 940.35
• IUPAC Name: [(1S,3R,13S,14S,17S,18R,19R,20R,21S,22R,23R,24R,25S)-19,21,22,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-20-[[(2R)-2-methylbutanoyl]oxymethyl]-6,15-dioxo-2,5,16-trioxa-9-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-18-yl] 1-methyl-6-oxopyridine-3-carboxylate
• SMILES: CC[C@@H](C)C(=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)c1cnccc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(=O)c1ccc(=O)n(C)c1)[C@@H]2OC(C)=O)[C@]4(C)O
• InChI: InChI=1S/C46H56N2O19/c1-12-21(2)39(54)60-20-45-37(63-26(7)51)33(61-24(5)49)32-35(62-25(6)50)46(45)44(10,58)36(34(38(45)64-27(8)52)65-41(56)28-13-14-31(53)48(11)18-28)66-40(55)23(4)22(3)29-15-16-47-17-30(29)42(57)59-19-43(32,9)67-46/h13-18,21-23,32-38,58H,12,19-20H2,1-11H3/t21-,22+,23+,32-,33-,34+,35-,36+,37-,38+,43+,44+,45-,46+/m1/s1
• InChIKey: MECDTIYWPHEDGE-DGXCGUKHSA-N
• XLogP: 2.05
• TPSA: 274.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.95
LogP ≤ 5	2.05
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,13S,14S,17S,18R,19R,20R,21S,22R,23R,24R,25S)-19,21,22,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-20-[[(2R)-2-methylbutanoyl]oxymethyl]-6,15-dioxo-2,5,16-trioxa-9-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,3R,13S,14S,17S,18R,19R,20R,21S,22R,23R,24R,25S)-19,21,22,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-20-[[(2R)-2-methylbutanoyl]oxymethyl]-6,15-dioxo-2,5,16-trioxa-9-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 163008802) is [(1S,3R,13S,14S,17S,18R,19R,20R,21S,22R,23R,24R,25S)-19,21,22,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-20-[[(2R)-2-methylbutanoyl]oxymethyl]-6,15-dioxo-2,5,16-trioxa-9-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,3R,13S,14S,17S,18R,19R,20R,21S,22R,23R,24R,25S)-19,21,22,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-20-[[(2R)-2-methylbutanoyl]oxymethyl]-6,15-dioxo-2,5,16-trioxa-9-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,3R,13S,14S,17S,18R,19R,20R,21S,22R,23R,24R,25S)-19,21,22,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-20-[[(2R)-2-methylbutanoyl]oxymethyl]-6,15-dioxo-2,5,16-trioxa-9-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[C@@H](C)C(=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)c1cnccc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(=O)c1ccc(=O)n(C)c1)[C@@H]2OC(C)=O)[C@]4(C)O.

What is the InChIKey of [(1S,3R,13S,14S,17S,18R,19R,20R,21S,22R,23R,24R,25S)-19,21,22,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-20-[[(2R)-2-methylbutanoyl]oxymethyl]-6,15-dioxo-2,5,16-trioxa-9-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 MECDTIYWPHEDGE-DGXCGUKHSA-N. The full InChI is InChI=1S/C46H56N2O19/c1-12-21(2)39(54)60-20-45-37(63-26(7)51)33(61-24(5)49)32-35(62-25(6)50)46(45)44(10,58)36(34(38(45)64-27(8)52)65-41(56)28-13-14-31(53)48(11)18-28)66-40(55)23(4)22(3)29-15-16-47-17-30(29)42(57)59-19-43(32,9)67-46/h13-18,21-23,32-38,58H,12,19-20H2,1-11H3/t21-,22+,23+,32-,33-,34+,35-,36+,37-,38+,43+,44+,45-,46+/m1/s1.

What are the key properties of [(1S,3R,13S,14S,17S,18R,19R,20R,21S,22R,23R,24R,25S)-19,21,22,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-20-[[(2R)-2-methylbutanoyl]oxymethyl]-6,15-dioxo-2,5,16-trioxa-9-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,3R,13S,14S,17S,18R,19R,20R,21S,22R,23R,24R,25S)-19,21,22,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-20-[[(2R)-2-methylbutanoyl]oxymethyl]-6,15-dioxo-2,5,16-trioxa-9-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 940.95 g/mol, XLogP of 2.05, 10 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,13S,14S,17S,18R,19R,20R,21S,22R,23R,24R,25S)-19,21,22,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-20-[[(2R)-2-methylbutanoyl]oxymethyl]-6,15-dioxo-2,5,16-trioxa-9-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 163008802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).