[(1R,3R,10R,14R)-14-cyano-5-hydroxy-6-methoxy-7,10,16,23-tetramethyl-28,29-dioxo-19,21,30-trioxa-26-thia-11,15-diazaoctacyclo[14.9.6.02,15.03,11.04,9.010,13.017,25.018,22]hentriaconta-4(9),5,7,17,22,24-hexaen-24-yl] acetate

C33H33N3O9S — CID 163779552

About [(1R,3R,10R,14R)-14-cyano-5-hydroxy-6-methoxy-7,10,16,23-tetramethyl-28,29-dioxo-19,21,30-trioxa-26-thia-11,15-diazaoctacyclo[14.9.6.02,15.03,11.04,9.010,13.017,25.018,22]hentriaconta-4(9),5,7,17,22,24-hexaen-24-yl] acetate

[(1R,3R,10R,14R)-14-cyano-5-hydroxy-6-methoxy-7,10,16,23-tetramethyl-28,29-dioxo-19,21,30-trioxa-26-thia-11,15-diazaoctacyclo[14.9.6.02,15.03,11.04,9.010,13.017,25.018,22]hentriaconta-4(9),5,7,17,22,24-hexaen-24-yl] acetate (PubChem CID 163779552) has the molecular formula C33H33N3O9S and a molecular weight of 647.71 g/mol. Its IUPAC name is [(1R,3R,10R,14R)-14-cyano-5-hydroxy-6-methoxy-7,10,16,23-tetramethyl-28,29-dioxo-19,21,30-trioxa-26-thia-11,15-diazaoctacyclo[14.9.6.02,15.03,11.04,9.010,13.017,25.018,22]hentriaconta-4(9),5,7,17,22,24-hexaen-24-yl] acetate.

Molecular Properties

• Compound Name: [(1R,3R,10R,14R)-14-cyano-5-hydroxy-6-methoxy-7,10,16,23-tetramethyl-28,29-dioxo-19,21,30-trioxa-26-thia-11,15-diazaoctacyclo[14.9.6.02,15.03,11.04,9.010,13.017,25.018,22]hentriaconta-4(9),5,7,17,22,24-hexaen-24-yl] acetate
• PubChem CID: 163779552
• Molecular Formula: C33H33N3O9S
• Molecular Weight: 647.71 g/mol
• Exact Mass: 647.19
• IUPAC Name: [(1R,3R,10R,14R)-14-cyano-5-hydroxy-6-methoxy-7,10,16,23-tetramethyl-28,29-dioxo-19,21,30-trioxa-26-thia-11,15-diazaoctacyclo[14.9.6.02,15.03,11.04,9.010,13.017,25.018,22]hentriaconta-4(9),5,7,17,22,24-hexaen-24-yl] acetate
• SMILES: COc1c(C)cc2c(c1O)[C@@H]1C3[C@@H]4SCC(=O)C(=O)OCC(C)(c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](C#N)C3CN1[C@@]23C
• InChI: InChI=1S/C33H33N3O9S/c1-13-7-16-20(25(39)26(13)41-6)23-24-30-21-22(29-28(43-12-44-29)14(2)27(21)45-15(3)37)32(4,11-42-31(40)19(38)10-46-30)36(24)18(8-34)17-9-35(23)33(16,17)5/h7,17-18,23-24,30,39H,9-12H2,1-6H3/t17?,18-,23+,24?,30+,32?,33-/m0/s1
• InChIKey: MNMFHPHYVIGPMQ-UYPNPKNKSA-N
• XLogP: 3.28
• TPSA: 147.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.71
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,10R,14R)-14-cyano-5-hydroxy-6-methoxy-7,10,16,23-tetramethyl-28,29-dioxo-19,21,30-trioxa-26-thia-11,15-diazaoctacyclo[14.9.6.02,15.03,11.04,9.010,13.017,25.018,22]hentriaconta-4(9),5,7,17,22,24-hexaen-24-yl] acetate?

The IUPAC name of [(1R,3R,10R,14R)-14-cyano-5-hydroxy-6-methoxy-7,10,16,23-tetramethyl-28,29-dioxo-19,21,30-trioxa-26-thia-11,15-diazaoctacyclo[14.9.6.02,15.03,11.04,9.010,13.017,25.018,22]hentriaconta-4(9),5,7,17,22,24-hexaen-24-yl] acetate (CID 163779552) is [(1R,3R,10R,14R)-14-cyano-5-hydroxy-6-methoxy-7,10,16,23-tetramethyl-28,29-dioxo-19,21,30-trioxa-26-thia-11,15-diazaoctacyclo[14.9.6.02,15.03,11.04,9.010,13.017,25.018,22]hentriaconta-4(9),5,7,17,22,24-hexaen-24-yl] acetate.

What is the SMILES notation for [(1R,3R,10R,14R)-14-cyano-5-hydroxy-6-methoxy-7,10,16,23-tetramethyl-28,29-dioxo-19,21,30-trioxa-26-thia-11,15-diazaoctacyclo[14.9.6.02,15.03,11.04,9.010,13.017,25.018,22]hentriaconta-4(9),5,7,17,22,24-hexaen-24-yl] acetate?

The canonical SMILES for [(1R,3R,10R,14R)-14-cyano-5-hydroxy-6-methoxy-7,10,16,23-tetramethyl-28,29-dioxo-19,21,30-trioxa-26-thia-11,15-diazaoctacyclo[14.9.6.02,15.03,11.04,9.010,13.017,25.018,22]hentriaconta-4(9),5,7,17,22,24-hexaen-24-yl] acetate is COc1c(C)cc2c(c1O)[C@@H]1C3[C@@H]4SCC(=O)C(=O)OCC(C)(c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3[C@@H](C#N)C3CN1[C@@]23C.

What is the InChIKey of [(1R,3R,10R,14R)-14-cyano-5-hydroxy-6-methoxy-7,10,16,23-tetramethyl-28,29-dioxo-19,21,30-trioxa-26-thia-11,15-diazaoctacyclo[14.9.6.02,15.03,11.04,9.010,13.017,25.018,22]hentriaconta-4(9),5,7,17,22,24-hexaen-24-yl] acetate?

The InChIKey is MNMFHPHYVIGPMQ-UYPNPKNKSA-N. The full InChI is InChI=1S/C33H33N3O9S/c1-13-7-16-20(25(39)26(13)41-6)23-24-30-21-22(29-28(43-12-44-29)14(2)27(21)45-15(3)37)32(4,11-42-31(40)19(38)10-46-30)36(24)18(8-34)17-9-35(23)33(16,17)5/h7,17-18,23-24,30,39H,9-12H2,1-6H3/t17?,18-,23+,24?,30+,32?,33-/m0/s1.

What are the key properties of [(1R,3R,10R,14R)-14-cyano-5-hydroxy-6-methoxy-7,10,16,23-tetramethyl-28,29-dioxo-19,21,30-trioxa-26-thia-11,15-diazaoctacyclo[14.9.6.02,15.03,11.04,9.010,13.017,25.018,22]hentriaconta-4(9),5,7,17,22,24-hexaen-24-yl] acetate?

[(1R,3R,10R,14R)-14-cyano-5-hydroxy-6-methoxy-7,10,16,23-tetramethyl-28,29-dioxo-19,21,30-trioxa-26-thia-11,15-diazaoctacyclo[14.9.6.02,15.03,11.04,9.010,13.017,25.018,22]hentriaconta-4(9),5,7,17,22,24-hexaen-24-yl] acetate has a molecular weight of 647.71 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,10R,14R)-14-cyano-5-hydroxy-6-methoxy-7,10,16,23-tetramethyl-28,29-dioxo-19,21,30-trioxa-26-thia-11,15-diazaoctacyclo[14.9.6.02,15.03,11.04,9.010,13.017,25.018,22]hentriaconta-4(9),5,7,17,22,24-hexaen-24-yl] acetate is sourced from PubChem (CID 163779552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).