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

C38H47NO18 — CID 162960391

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

[(1R,3R,15S,18R,19S,20R,21S,22S,23S,24S,25S,26S)-19,20,22,23,25-pentaacetyloxy-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-21-yl]methyl acetate (PubChem CID 162960391) has the molecular formula C38H47NO18 and a molecular weight of 805.78 g/mol. Its IUPAC name is [(1R,3R,15S,18R,19S,20R,21S,22S,23S,24S,25S,26S)-19,20,22,23,25-pentaacetyloxy-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-21-yl]methyl acetate.

Molecular Properties

• Compound Name: [(1R,3R,15S,18R,19S,20R,21S,22S,23S,24S,25S,26S)-19,20,22,23,25-pentaacetyloxy-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-21-yl]methyl acetate
• PubChem CID: 162960391
• Molecular Formula: C38H47NO18
• Molecular Weight: 805.78 g/mol
• Exact Mass: 805.28
• IUPAC Name: [(1R,3R,15S,18R,19S,20R,21S,22S,23S,24S,25S,26S)-19,20,22,23,25-pentaacetyloxy-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-21-yl]methyl acetate
• 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@H](C)C(=O)O[C@H]([C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O
• InChI: InChI=1S/C38H47NO18/c1-17-12-13-25-24(11-10-14-39-25)34(47)50-15-35(8)26-27(51-19(3)41)31(54-22(6)44)37(16-49-18(2)40)32(55-23(7)45)28(52-20(4)42)30(56-33(17)46)36(9,48)38(37,57-35)29(26)53-21(5)43/h10-11,14,17,26-32,48H,12-13,15-16H2,1-9H3/t17-,26-,27-,28+,29-,30+,31+,32-,35-,36-,37-,38+/m0/s1
• InChIKey: QIHHQEWWGMEJTH-AKEFDFDVSA-N
• XLogP: 0.86
• TPSA: 252.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.78
LogP ≤ 5	0.86
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 [(1R,3R,15S,18R,19S,20R,21S,22S,23S,24S,25S,26S)-19,20,22,23,25-pentaacetyloxy-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-21-yl]methyl acetate?

The IUPAC name of [(1R,3R,15S,18R,19S,20R,21S,22S,23S,24S,25S,26S)-19,20,22,23,25-pentaacetyloxy-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-21-yl]methyl acetate (CID 162960391) is [(1R,3R,15S,18R,19S,20R,21S,22S,23S,24S,25S,26S)-19,20,22,23,25-pentaacetyloxy-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-21-yl]methyl acetate.

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

The canonical SMILES for [(1R,3R,15S,18R,19S,20R,21S,22S,23S,24S,25S,26S)-19,20,22,23,25-pentaacetyloxy-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-21-yl]methyl acetate 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@H](C)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,20R,21S,22S,23S,24S,25S,26S)-19,20,22,23,25-pentaacetyloxy-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-21-yl]methyl acetate?

The InChIKey is QIHHQEWWGMEJTH-AKEFDFDVSA-N. The full InChI is InChI=1S/C38H47NO18/c1-17-12-13-25-24(11-10-14-39-25)34(47)50-15-35(8)26-27(51-19(3)41)31(54-22(6)44)37(16-49-18(2)40)32(55-23(7)45)28(52-20(4)42)30(56-33(17)46)36(9,48)38(37,57-35)29(26)53-21(5)43/h10-11,14,17,26-32,48H,12-13,15-16H2,1-9H3/t17-,26-,27-,28+,29-,30+,31+,32-,35-,36-,37-,38+/m0/s1.

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

[(1R,3R,15S,18R,19S,20R,21S,22S,23S,24S,25S,26S)-19,20,22,23,25-pentaacetyloxy-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-21-yl]methyl acetate has a molecular weight of 805.78 g/mol, XLogP of 0.86, 7 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,15S,18R,19S,20R,21S,22S,23S,24S,25S,26S)-19,20,22,23,25-pentaacetyloxy-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-21-yl]methyl acetate is sourced from PubChem (CID 162960391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).