[18,19,21-triacetyloxy-20-(acetyloxymethyl)-24-(furan-3-carbonyloxy)-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-22-yl] pyridine-3-carboxylate

C45H48N2O19 — CID 78190046

IUPAC[18,19,21-triacetyloxy-20-(acetyloxymethyl)-24-(furan-3-carbonyloxy)-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-22-yl] pyridine-3-carboxylate
SMILESCC(=O)OCC12C(OC(C)=O)C(OC(=O)c3cccnc3)C3C(OC(=O)c4ccoc4)C14OC3(C)COC(=O)c1cccnc1C(C)C(C)C(=O)OC(C(OC(C)=O)C2OC(C)=O)C4(C)O
InChIInChI=1S/C45H48N2O19/c1-21-22(2)38(52)65-35-33(60-24(4)49)37(62-26(6)51)44(20-58-23(3)48)36(61-25(5)50)32(63-39(53)27-11-9-14-46-17-27)30-34(64-40(54)28-13-16-57-18-28)45(44,43(35,8)56)66-42(30,7)19-59-41(55)29-12-10-15-47-31(21)29/h9-18,21-22,30,32-37,56H,19-20H2,1-8H3
InChIKeyJUGPABHNGYJSNS-UHFFFAOYSA-N
MW920.87 g/mol
LogP2.61
Rot. Bonds9

About [18,19,21-triacetyloxy-20-(acetyloxymethyl)-24-(furan-3-carbonyloxy)-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-22-yl] pyridine-3-carboxylate

[18,19,21-triacetyloxy-20-(acetyloxymethyl)-24-(furan-3-carbonyloxy)-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-22-yl] pyridine-3-carboxylate (PubChem CID 78190046) has the molecular formula C45H48N2O19 and a molecular weight of 920.87 g/mol. Its IUPAC name is [18,19,21-triacetyloxy-20-(acetyloxymethyl)-24-(furan-3-carbonyloxy)-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-22-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[18,19,21-triacetyloxy-20-(acetyloxymethyl)-24-(furan-3-carbonyloxy)-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-22-yl] pyridine-3-carboxylate
PubChem CID78190046
Molecular FormulaC45H48N2O19
Molecular Weight920.87 g/mol
Exact Mass920.29
IUPAC Name[18,19,21-triacetyloxy-20-(acetyloxymethyl)-24-(furan-3-carbonyloxy)-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-22-yl] pyridine-3-carboxylate
SMILESCC(=O)OCC12C(OC(C)=O)C(OC(=O)c3cccnc3)C3C(OC(=O)c4ccoc4)C14OC3(C)COC(=O)c1cccnc1C(C)C(C)C(=O)OC(C(OC(C)=O)C2OC(C)=O)C4(C)O
InChIInChI=1S/C45H48N2O19/c1-21-22(2)38(52)65-35-33(60-24(4)49)37(62-26(6)51)44(20-58-23(3)48)36(61-25(5)50)32(63-39(53)27-11-9-14-46-17-27)30-34(64-40(54)28-13-16-57-18-28)45(44,43(35,8)56)66-42(30,7)19-59-41(55)29-12-10-15-47-31(21)29/h9-18,21-22,30,32-37,56H,19-20H2,1-8H3
InChIKeyJUGPABHNGYJSNS-UHFFFAOYSA-N
XLogP2.61
TPSA278.78 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.87
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze [18,19,21-triacetyloxy-20-(acetyloxymethyl)-24-(furan-3-carbonyloxy)-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-22-yl] pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [18,19,21-triacetyloxy-20-(acetyloxymethyl)-24-(furan-3-carbonyloxy)-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-22-yl] pyridine-3-carboxylate?
The IUPAC name of [18,19,21-triacetyloxy-20-(acetyloxymethyl)-24-(furan-3-carbonyloxy)-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-22-yl] pyridine-3-carboxylate (CID 78190046) is [18,19,21-triacetyloxy-20-(acetyloxymethyl)-24-(furan-3-carbonyloxy)-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-22-yl] pyridine-3-carboxylate.
What is the SMILES notation for [18,19,21-triacetyloxy-20-(acetyloxymethyl)-24-(furan-3-carbonyloxy)-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-22-yl] pyridine-3-carboxylate?
The canonical SMILES for [18,19,21-triacetyloxy-20-(acetyloxymethyl)-24-(furan-3-carbonyloxy)-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-22-yl] pyridine-3-carboxylate is CC(=O)OCC12C(OC(C)=O)C(OC(=O)c3cccnc3)C3C(OC(=O)c4ccoc4)C14OC3(C)COC(=O)c1cccnc1C(C)C(C)C(=O)OC(C(OC(C)=O)C2OC(C)=O)C4(C)O.
What is the InChIKey of [18,19,21-triacetyloxy-20-(acetyloxymethyl)-24-(furan-3-carbonyloxy)-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-22-yl] pyridine-3-carboxylate?
The InChIKey is JUGPABHNGYJSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N2O19/c1-21-22(2)38(52)65-35-33(60-24(4)49)37(62-26(6)51)44(20-58-23(3)48)36(61-25(5)50)32(63-39(53)27-11-9-14-46-17-27)30-34(64-40(54)28-13-16-57-18-28)45(44,43(35,8)56)66-42(30,7)19-59-41(55)29-12-10-15-47-31(21)29/h9-18,21-22,30,32-37,56H,19-20H2,1-8H3.
What are the key properties of [18,19,21-triacetyloxy-20-(acetyloxymethyl)-24-(furan-3-carbonyloxy)-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-22-yl] pyridine-3-carboxylate?
[18,19,21-triacetyloxy-20-(acetyloxymethyl)-24-(furan-3-carbonyloxy)-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-22-yl] pyridine-3-carboxylate has a molecular weight of 920.87 g/mol, XLogP of 2.61, 9 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [18,19,21-triacetyloxy-20-(acetyloxymethyl)-24-(furan-3-carbonyloxy)-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-22-yl] pyridine-3-carboxylate is sourced from PubChem (CID 78190046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).