[(1R,3R,15S,18R,19S,20S,21S,22S,23S,24S,25R,26R)-19,20,22,23,25-pentaacetyloxy-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-15-yl] furan-3-carboxylate

C43H49NO21 — CID 162847966

About [(1R,3R,15S,18R,19S,20S,21S,22S,23S,24S,25R,26R)-19,20,22,23,25-pentaacetyloxy-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-15-yl] furan-3-carboxylate

[(1R,3R,15S,18R,19S,20S,21S,22S,23S,24S,25R,26R)-19,20,22,23,25-pentaacetyloxy-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-15-yl] furan-3-carboxylate (PubChem CID 162847966) has the molecular formula C43H49NO21 and a molecular weight of 915.85 g/mol. Its IUPAC name is [(1R,3R,15S,18R,19S,20S,21S,22S,23S,24S,25R,26R)-19,20,22,23,25-pentaacetyloxy-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-15-yl] furan-3-carboxylate.

Molecular Properties

• Compound Name: [(1R,3R,15S,18R,19S,20S,21S,22S,23S,24S,25R,26R)-19,20,22,23,25-pentaacetyloxy-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-15-yl] furan-3-carboxylate
• PubChem CID: 162847966
• Molecular Formula: C43H49NO21
• Molecular Weight: 915.85 g/mol
• Exact Mass: 915.28
• IUPAC Name: [(1R,3R,15S,18R,19S,20S,21S,22S,23S,24S,25R,26R)-19,20,22,23,25-pentaacetyloxy-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-15-yl] furan-3-carboxylate
• SMILES: CC(=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)c1cccnc1CC[C@](C)(OC(=O)c1ccoc1)C(=O)O[C@H]([C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@@]4(C)O
• InChI: InChI=1S/C43H49NO21/c1-20(45)56-19-42-34(61-24(5)49)30(58-21(2)46)29-32(60-23(4)48)43(42)41(9,54)33(31(59-22(3)47)35(42)62-25(6)50)63-38(53)39(7,64-36(51)26-13-16-55-17-26)14-12-28-27(11-10-15-44-28)37(52)57-18-40(29,8)65-43/h10-11,13,15-17,29-35,54H,12,14,18-19H2,1-9H3/t29-,30-,31+,32+,33+,34+,35+,39-,40-,41+,42-,43+/m0/s1
• InChIKey: BBAJDSBWLRFBMI-CSDHAGKYSA-N
• XLogP: 1.44
• TPSA: 292.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.85
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,15S,18R,19S,20S,21S,22S,23S,24S,25R,26R)-19,20,22,23,25-pentaacetyloxy-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-15-yl] furan-3-carboxylate?

The IUPAC name of [(1R,3R,15S,18R,19S,20S,21S,22S,23S,24S,25R,26R)-19,20,22,23,25-pentaacetyloxy-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-15-yl] furan-3-carboxylate (CID 162847966) is [(1R,3R,15S,18R,19S,20S,21S,22S,23S,24S,25R,26R)-19,20,22,23,25-pentaacetyloxy-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-15-yl] furan-3-carboxylate.

What is the SMILES notation for [(1R,3R,15S,18R,19S,20S,21S,22S,23S,24S,25R,26R)-19,20,22,23,25-pentaacetyloxy-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-15-yl] furan-3-carboxylate?

The canonical SMILES for [(1R,3R,15S,18R,19S,20S,21S,22S,23S,24S,25R,26R)-19,20,22,23,25-pentaacetyloxy-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-15-yl] furan-3-carboxylate is CC(=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)c1cccnc1CC[C@](C)(OC(=O)c1ccoc1)C(=O)O[C@H]([C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@@]4(C)O.

What is the InChIKey of [(1R,3R,15S,18R,19S,20S,21S,22S,23S,24S,25R,26R)-19,20,22,23,25-pentaacetyloxy-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-15-yl] furan-3-carboxylate?

The InChIKey is BBAJDSBWLRFBMI-CSDHAGKYSA-N. The full InChI is InChI=1S/C43H49NO21/c1-20(45)56-19-42-34(61-24(5)49)30(58-21(2)46)29-32(60-23(4)48)43(42)41(9,54)33(31(59-22(3)47)35(42)62-25(6)50)63-38(53)39(7,64-36(51)26-13-16-55-17-26)14-12-28-27(11-10-15-44-28)37(52)57-18-40(29,8)65-43/h10-11,13,15-17,29-35,54H,12,14,18-19H2,1-9H3/t29-,30-,31+,32+,33+,34+,35+,39-,40-,41+,42-,43+/m0/s1.

What are the key properties of [(1R,3R,15S,18R,19S,20S,21S,22S,23S,24S,25R,26R)-19,20,22,23,25-pentaacetyloxy-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-15-yl] furan-3-carboxylate?

[(1R,3R,15S,18R,19S,20S,21S,22S,23S,24S,25R,26R)-19,20,22,23,25-pentaacetyloxy-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-15-yl] furan-3-carboxylate has a molecular weight of 915.85 g/mol, XLogP of 1.44, 9 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,15S,18R,19S,20S,21S,22S,23S,24S,25R,26R)-19,20,22,23,25-pentaacetyloxy-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-15-yl] furan-3-carboxylate is sourced from PubChem (CID 162847966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).