[(1S,3R,17S,18R,19R,20S,21S,23R,24R,25S)-18,19,21,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl furan-2-carboxylate

C39H43NO18 — CID 44583777

About [(1S,3R,17S,18R,19R,20S,21S,23R,24R,25S)-18,19,21,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl furan-2-carboxylate

[(1S,3R,17S,18R,19R,20S,21S,23R,24R,25S)-18,19,21,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl furan-2-carboxylate (PubChem CID 44583777) has the molecular formula C39H43NO18 and a molecular weight of 813.76 g/mol. Its IUPAC name is [(1S,3R,17S,18R,19R,20S,21S,23R,24R,25S)-18,19,21,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl furan-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,3R,17S,18R,19R,20S,21S,23R,24R,25S)-18,19,21,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl furan-2-carboxylate
• PubChem CID: 44583777
• Molecular Formula: C39H43NO18
• Molecular Weight: 813.76 g/mol
• Exact Mass: 813.25
• IUPAC Name: [(1S,3R,17S,18R,19R,20S,21S,23R,24R,25S)-18,19,21,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl furan-2-carboxylate
• SMILES: CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@]2(COC(=O)c3ccco3)[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]24O[C@@]3(C)COC(=O)c2cccnc2C(C)C(C)C(=O)O[C@@H]1[C@]4(C)O
• InChI: InChI=1S/C39H43NO18/c1-17-18(2)33(46)57-31-28(53-19(3)41)32(56-22(6)44)38(16-52-35(48)24-12-10-14-50-24)30(55-21(5)43)27(45)25-29(54-20(4)42)39(38,37(31,8)49)58-36(25,7)15-51-34(47)23-11-9-13-40-26(17)23/h9-14,17-18,25,28-32,49H,15-16H2,1-8H3/t17?,18?,25-,28+,29-,30-,31+,32+,36+,37+,38-,39+/m1/s1
• InChIKey: IDYGBVODWOLEIF-WLFOVNJHSA-N
• XLogP: 1.56
• TPSA: 256.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.76
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,17S,18R,19R,20S,21S,23R,24R,25S)-18,19,21,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl furan-2-carboxylate?

The IUPAC name of [(1S,3R,17S,18R,19R,20S,21S,23R,24R,25S)-18,19,21,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl furan-2-carboxylate (CID 44583777) is [(1S,3R,17S,18R,19R,20S,21S,23R,24R,25S)-18,19,21,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl furan-2-carboxylate.

What is the SMILES notation for [(1S,3R,17S,18R,19R,20S,21S,23R,24R,25S)-18,19,21,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl furan-2-carboxylate?

The canonical SMILES for [(1S,3R,17S,18R,19R,20S,21S,23R,24R,25S)-18,19,21,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl furan-2-carboxylate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@]2(COC(=O)c3ccco3)[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]24O[C@@]3(C)COC(=O)c2cccnc2C(C)C(C)C(=O)O[C@@H]1[C@]4(C)O.

What is the InChIKey of [(1S,3R,17S,18R,19R,20S,21S,23R,24R,25S)-18,19,21,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl furan-2-carboxylate?

The InChIKey is IDYGBVODWOLEIF-WLFOVNJHSA-N. The full InChI is InChI=1S/C39H43NO18/c1-17-18(2)33(46)57-31-28(53-19(3)41)32(56-22(6)44)38(16-52-35(48)24-12-10-14-50-24)30(55-21(5)43)27(45)25-29(54-20(4)42)39(38,37(31,8)49)58-36(25,7)15-51-34(47)23-11-9-13-40-26(17)23/h9-14,17-18,25,28-32,49H,15-16H2,1-8H3/t17?,18?,25-,28+,29-,30-,31+,32+,36+,37+,38-,39+/m1/s1.

What are the key properties of [(1S,3R,17S,18R,19R,20S,21S,23R,24R,25S)-18,19,21,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl furan-2-carboxylate?

[(1S,3R,17S,18R,19R,20S,21S,23R,24R,25S)-18,19,21,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl furan-2-carboxylate has a molecular weight of 813.76 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,17S,18R,19R,20S,21S,23R,24R,25S)-18,19,21,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15,22-trioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl furan-2-carboxylate is sourced from PubChem (CID 44583777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).