[(19R,26S)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] pyridine-3-carboxylate

C42H48N2O18 — CID 5315313

IUPAC[(19R,26S)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] pyridine-3-carboxylate
SMILESCC(=O)OCC12C(OC(C)=O)C(OC(C)=O)C3C(OC(C)=O)C14OC3(C)COC(=O)c1cccnc1CCC(C)C(=O)OC([C@H](OC(=O)c1cccnc1)C2OC(C)=O)[C@]4(C)O
InChIInChI=1S/C42H48N2O18/c1-20-13-14-28-27(12-10-16-44-28)38(52)55-18-39(7)29-30(56-22(3)46)34(58-24(5)48)41(19-54-21(2)45)35(59-25(6)49)31(60-37(51)26-11-9-15-43-17-26)33(61-36(20)50)40(8,53)42(41,62-39)32(29)57-23(4)47/h9-12,15-17,20,29-35,53H,13-14,18-19H2,1-8H3/t20?,29?,30?,31-,32?,33?,34?,35?,39?,40-,41?,42?/m0/s1
InChIKeyAOZDZAAVWCWXHI-XKVHHITMSA-N
MW868.84 g/mol
LogP1.55
Rot. Bonds8

About [(19R,26S)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] pyridine-3-carboxylate

[(19R,26S)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] pyridine-3-carboxylate (PubChem CID 5315313) has the molecular formula C42H48N2O18 and a molecular weight of 868.84 g/mol. Its IUPAC name is [(19R,26S)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(19R,26S)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] pyridine-3-carboxylate
PubChem CID5315313
Molecular FormulaC42H48N2O18
Molecular Weight868.84 g/mol
Exact Mass868.29
IUPAC Name[(19R,26S)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] pyridine-3-carboxylate
SMILESCC(=O)OCC12C(OC(C)=O)C(OC(C)=O)C3C(OC(C)=O)C14OC3(C)COC(=O)c1cccnc1CCC(C)C(=O)OC([C@H](OC(=O)c1cccnc1)C2OC(C)=O)[C@]4(C)O
InChIInChI=1S/C42H48N2O18/c1-20-13-14-28-27(12-10-16-44-28)38(52)55-18-39(7)29-30(56-22(3)46)34(58-24(5)48)41(19-54-21(2)45)35(59-25(6)49)31(60-37(51)26-11-9-15-43-17-26)33(61-36(20)50)40(8,53)42(41,62-39)32(29)57-23(4)47/h9-12,15-17,20,29-35,53H,13-14,18-19H2,1-8H3/t20?,29?,30?,31-,32?,33?,34?,35?,39?,40-,41?,42?/m0/s1
InChIKeyAOZDZAAVWCWXHI-XKVHHITMSA-N
XLogP1.55
TPSA265.64 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.84
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [(19R,26S)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(19R,26S)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] pyridine-3-carboxylate?
The IUPAC name of [(19R,26S)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] pyridine-3-carboxylate (CID 5315313) is [(19R,26S)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] pyridine-3-carboxylate.
What is the SMILES notation for [(19R,26S)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] pyridine-3-carboxylate?
The canonical SMILES for [(19R,26S)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] pyridine-3-carboxylate is CC(=O)OCC12C(OC(C)=O)C(OC(C)=O)C3C(OC(C)=O)C14OC3(C)COC(=O)c1cccnc1CCC(C)C(=O)OC([C@H](OC(=O)c1cccnc1)C2OC(C)=O)[C@]4(C)O.
What is the InChIKey of [(19R,26S)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] pyridine-3-carboxylate?
The InChIKey is AOZDZAAVWCWXHI-XKVHHITMSA-N. The full InChI is InChI=1S/C42H48N2O18/c1-20-13-14-28-27(12-10-16-44-28)38(52)55-18-39(7)29-30(56-22(3)46)34(58-24(5)48)41(19-54-21(2)45)35(59-25(6)49)31(60-37(51)26-11-9-15-43-17-26)33(61-36(20)50)40(8,53)42(41,62-39)32(29)57-23(4)47/h9-12,15-17,20,29-35,53H,13-14,18-19H2,1-8H3/t20?,29?,30?,31-,32?,33?,34?,35?,39?,40-,41?,42?/m0/s1.
What are the key properties of [(19R,26S)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] pyridine-3-carboxylate?
[(19R,26S)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] pyridine-3-carboxylate has a molecular weight of 868.84 g/mol, XLogP of 1.55, 8 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(19R,26S)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] pyridine-3-carboxylate is sourced from PubChem (CID 5315313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).