[(1R,3S,15S,18R,19S,20S,21R,22R,24S,25R,26S)-19,20,22,25-tetraacetyloxy-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-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

C36H43NO18 — CID 162895810

About [(1R,3S,15S,18R,19S,20S,21R,22R,24S,25R,26S)-19,20,22,25-tetraacetyloxy-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-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,3S,15S,18R,19S,20S,21R,22R,24S,25R,26S)-19,20,22,25-tetraacetyloxy-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-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 162895810) has the molecular formula C36H43NO18 and a molecular weight of 777.73 g/mol. Its IUPAC name is [(1R,3S,15S,18R,19S,20S,21R,22R,24S,25R,26S)-19,20,22,25-tetraacetyloxy-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-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,3S,15S,18R,19S,20S,21R,22R,24S,25R,26S)-19,20,22,25-tetraacetyloxy-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-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: 162895810
• Molecular Formula: C36H43NO18
• Molecular Weight: 777.73 g/mol
• Exact Mass: 777.25
• IUPAC Name: [(1R,3S,15S,18R,19S,20S,21R,22R,24S,25R,26S)-19,20,22,25-tetraacetyloxy-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-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]3OC(=O)[C@@](C)(O)CCc4ncccc4C(=O)OC[C@@]4(C)O[C@]1([C@H](OC(C)=O)[C@@H]4C(=O)[C@@H]2OC(C)=O)[C@@]3(C)O
• InChI: InChI=1S/C36H43NO18/c1-16(38)48-15-35-27(52-19(4)41)24(43)23-26(51-18(3)40)36(35)34(8,47)28(25(50-17(2)39)29(35)53-20(5)42)54-31(45)32(6,46)12-11-22-21(10-9-13-37-22)30(44)49-14-33(23,7)55-36/h9-10,13,23,25-29,46-47H,11-12,14-15H2,1-8H3/t23-,25+,26+,27-,28+,29+,32-,33+,34-,35-,36+/m0/s1
• InChIKey: FUYMUDYPTJUYIB-ZWKCRJJPSA-N
• XLogP: -0.39
• TPSA: 263.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.73
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	2
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,3S,15S,18R,19S,20S,21R,22R,24S,25R,26S)-19,20,22,25-tetraacetyloxy-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-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,3S,15S,18R,19S,20S,21R,22R,24S,25R,26S)-19,20,22,25-tetraacetyloxy-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-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 162895810) is [(1R,3S,15S,18R,19S,20S,21R,22R,24S,25R,26S)-19,20,22,25-tetraacetyloxy-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-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,3S,15S,18R,19S,20S,21R,22R,24S,25R,26S)-19,20,22,25-tetraacetyloxy-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-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,3S,15S,18R,19S,20S,21R,22R,24S,25R,26S)-19,20,22,25-tetraacetyloxy-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-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]3OC(=O)[C@@](C)(O)CCc4ncccc4C(=O)OC[C@@]4(C)O[C@]1([C@H](OC(C)=O)[C@@H]4C(=O)[C@@H]2OC(C)=O)[C@@]3(C)O.

What is the InChIKey of [(1R,3S,15S,18R,19S,20S,21R,22R,24S,25R,26S)-19,20,22,25-tetraacetyloxy-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-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 FUYMUDYPTJUYIB-ZWKCRJJPSA-N. The full InChI is InChI=1S/C36H43NO18/c1-16(38)48-15-35-27(52-19(4)41)24(43)23-26(51-18(3)40)36(35)34(8,47)28(25(50-17(2)39)29(35)53-20(5)42)54-31(45)32(6,46)12-11-22-21(10-9-13-37-22)30(44)49-14-33(23,7)55-36/h9-10,13,23,25-29,46-47H,11-12,14-15H2,1-8H3/t23-,25+,26+,27-,28+,29+,32-,33+,34-,35-,36+/m0/s1.

What are the key properties of [(1R,3S,15S,18R,19S,20S,21R,22R,24S,25R,26S)-19,20,22,25-tetraacetyloxy-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-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,3S,15S,18R,19S,20S,21R,22R,24S,25R,26S)-19,20,22,25-tetraacetyloxy-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-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 777.73 g/mol, XLogP of -0.39, 6 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,15S,18R,19S,20S,21R,22R,24S,25R,26S)-19,20,22,25-tetraacetyloxy-15,26-dihydroxy-3,15,26-trimethyl-6,16,23-trioxo-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 162895810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).