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

C43H51NO18 — CID 162969337

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

[(1S,3R,17S,18R,19R,20R,21S,22S,23R,24R,25S)-18,19,21,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-22-(phenoxymethoxy)-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate (PubChem CID 162969337) has the molecular formula C43H51NO18 and a molecular weight of 869.87 g/mol. Its IUPAC name is [(1S,3R,17S,18R,19R,20R,21S,22S,23R,24R,25S)-18,19,21,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-22-(phenoxymethoxy)-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate.

Molecular Properties

• Compound Name: [(1S,3R,17S,18R,19R,20R,21S,22S,23R,24R,25S)-18,19,21,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-22-(phenoxymethoxy)-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate
• PubChem CID: 162969337
• Molecular Formula: C43H51NO18
• Molecular Weight: 869.87 g/mol
• Exact Mass: 869.31
• IUPAC Name: [(1S,3R,17S,18R,19R,20R,21S,22S,23R,24R,25S)-18,19,21,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-22-(phenoxymethoxy)-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate
• SMILES: CC(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](OCOc3ccccc3)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1C(C)C(C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O
• InChI: InChI=1S/C43H51NO18/c1-21-22(2)38(50)61-35-33(57-24(4)46)37(60-27(7)49)42(19-53-23(3)45)36(59-26(6)48)32(56-20-55-28-14-11-10-12-15-28)30-34(58-25(5)47)43(42,41(35,9)52)62-40(30,8)18-54-39(51)29-16-13-17-44-31(21)29/h10-17,21-22,30,32-37,52H,18-20H2,1-9H3/t21?,22?,30-,32+,33+,34-,35+,36-,37+,40+,41+,42-,43+/m1/s1
• InChIKey: MIWJRFYILWUTKL-OECDLLKCSA-N
• XLogP: 2.52
• TPSA: 244.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.87
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(1S,3R,17S,18R,19R,20R,21S,22S,23R,24R,25S)-18,19,21,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-22-(phenoxymethoxy)-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate (CID 162969337) is [(1S,3R,17S,18R,19R,20R,21S,22S,23R,24R,25S)-18,19,21,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-22-(phenoxymethoxy)-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate.

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

The canonical SMILES for [(1S,3R,17S,18R,19R,20R,21S,22S,23R,24R,25S)-18,19,21,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-22-(phenoxymethoxy)-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate is CC(=O)OC[C@]12[C@H](OC(C)=O)[C@@H](OCOc3ccccc3)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1C(C)C(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 [(1S,3R,17S,18R,19R,20R,21S,22S,23R,24R,25S)-18,19,21,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-22-(phenoxymethoxy)-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate?

The InChIKey is MIWJRFYILWUTKL-OECDLLKCSA-N. The full InChI is InChI=1S/C43H51NO18/c1-21-22(2)38(50)61-35-33(57-24(4)46)37(60-27(7)49)42(19-53-23(3)45)36(59-26(6)48)32(56-20-55-28-14-11-10-12-15-28)30-34(58-25(5)47)43(42,41(35,9)52)62-40(30,8)18-54-39(51)29-16-13-17-44-31(21)29/h10-17,21-22,30,32-37,52H,18-20H2,1-9H3/t21?,22?,30-,32+,33+,34-,35+,36-,37+,40+,41+,42-,43+/m1/s1.

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

[(1S,3R,17S,18R,19R,20R,21S,22S,23R,24R,25S)-18,19,21,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-22-(phenoxymethoxy)-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate has a molecular weight of 869.87 g/mol, XLogP of 2.52, 10 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,20R,21S,22S,23R,24R,25S)-18,19,21,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-22-(phenoxymethoxy)-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate is sourced from PubChem (CID 162969337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).