[(1R,2R,3R,13R,15R,27R)-13-cyano-5-hydroxy-6-methoxy-7,10,22-trimethyl-28-oxospiro[18,20,29-trioxa-25-thia-11,14-diazaoctacyclo[13.9.6.110,13.02,14.03,11.04,9.016,24.017,21]hentriaconta-4(9),5,7,16,21,23-hexaene-27,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-23-yl] acetate

C42H40N4O9S — CID 157187201

About [(1R,2R,3R,13R,15R,27R)-13-cyano-5-hydroxy-6-methoxy-7,10,22-trimethyl-28-oxospiro[18,20,29-trioxa-25-thia-11,14-diazaoctacyclo[13.9.6.110,13.02,14.03,11.04,9.016,24.017,21]hentriaconta-4(9),5,7,16,21,23-hexaene-27,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-23-yl] acetate

[(1R,2R,3R,13R,15R,27R)-13-cyano-5-hydroxy-6-methoxy-7,10,22-trimethyl-28-oxospiro[18,20,29-trioxa-25-thia-11,14-diazaoctacyclo[13.9.6.110,13.02,14.03,11.04,9.016,24.017,21]hentriaconta-4(9),5,7,16,21,23-hexaene-27,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-23-yl] acetate (PubChem CID 157187201) has the molecular formula C42H40N4O9S and a molecular weight of 776.87 g/mol. Its IUPAC name is [(1R,2R,3R,13R,15R,27R)-13-cyano-5-hydroxy-6-methoxy-7,10,22-trimethyl-28-oxospiro[18,20,29-trioxa-25-thia-11,14-diazaoctacyclo[13.9.6.110,13.02,14.03,11.04,9.016,24.017,21]hentriaconta-4(9),5,7,16,21,23-hexaene-27,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-23-yl] acetate.

Molecular Properties

• Compound Name: [(1R,2R,3R,13R,15R,27R)-13-cyano-5-hydroxy-6-methoxy-7,10,22-trimethyl-28-oxospiro[18,20,29-trioxa-25-thia-11,14-diazaoctacyclo[13.9.6.110,13.02,14.03,11.04,9.016,24.017,21]hentriaconta-4(9),5,7,16,21,23-hexaene-27,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-23-yl] acetate
• PubChem CID: 157187201
• Molecular Formula: C42H40N4O9S
• Molecular Weight: 776.87 g/mol
• Exact Mass: 776.25
• IUPAC Name: [(1R,2R,3R,13R,15R,27R)-13-cyano-5-hydroxy-6-methoxy-7,10,22-trimethyl-28-oxospiro[18,20,29-trioxa-25-thia-11,14-diazaoctacyclo[13.9.6.110,13.02,14.03,11.04,9.016,24.017,21]hentriaconta-4(9),5,7,16,21,23-hexaene-27,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-23-yl] acetate
• SMILES: COc1c(C)cc2c(c1O)C1C3C4SCC5(NCCc6c5oc5ccccc65)C(=O)OCC(c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3C3(C#N)CN1C2(C)C3
• InChI: InChI=1S/C42H40N4O9S/c1-19-12-24-27(32(48)33(19)50-5)30-31-37-29-28(36-35(52-18-53-36)20(2)34(29)54-21(3)47)25(46(31)41(15-43)14-40(24,4)45(30)16-41)13-51-39(49)42(17-56-37)38-23(10-11-44-42)22-8-6-7-9-26(22)55-38/h6-9,12,25,30-31,37,44,48H,10-11,13-14,16-18H2,1-5H3
• InChIKey: APGKUUNHJXVGLI-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 155.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	776.87
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,13R,15R,27R)-13-cyano-5-hydroxy-6-methoxy-7,10,22-trimethyl-28-oxospiro[18,20,29-trioxa-25-thia-11,14-diazaoctacyclo[13.9.6.110,13.02,14.03,11.04,9.016,24.017,21]hentriaconta-4(9),5,7,16,21,23-hexaene-27,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-23-yl] acetate?

The IUPAC name of [(1R,2R,3R,13R,15R,27R)-13-cyano-5-hydroxy-6-methoxy-7,10,22-trimethyl-28-oxospiro[18,20,29-trioxa-25-thia-11,14-diazaoctacyclo[13.9.6.110,13.02,14.03,11.04,9.016,24.017,21]hentriaconta-4(9),5,7,16,21,23-hexaene-27,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-23-yl] acetate (CID 157187201) is [(1R,2R,3R,13R,15R,27R)-13-cyano-5-hydroxy-6-methoxy-7,10,22-trimethyl-28-oxospiro[18,20,29-trioxa-25-thia-11,14-diazaoctacyclo[13.9.6.110,13.02,14.03,11.04,9.016,24.017,21]hentriaconta-4(9),5,7,16,21,23-hexaene-27,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-23-yl] acetate.

What is the SMILES notation for [(1R,2R,3R,13R,15R,27R)-13-cyano-5-hydroxy-6-methoxy-7,10,22-trimethyl-28-oxospiro[18,20,29-trioxa-25-thia-11,14-diazaoctacyclo[13.9.6.110,13.02,14.03,11.04,9.016,24.017,21]hentriaconta-4(9),5,7,16,21,23-hexaene-27,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-23-yl] acetate?

The canonical SMILES for [(1R,2R,3R,13R,15R,27R)-13-cyano-5-hydroxy-6-methoxy-7,10,22-trimethyl-28-oxospiro[18,20,29-trioxa-25-thia-11,14-diazaoctacyclo[13.9.6.110,13.02,14.03,11.04,9.016,24.017,21]hentriaconta-4(9),5,7,16,21,23-hexaene-27,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-23-yl] acetate is COc1c(C)cc2c(c1O)C1C3C4SCC5(NCCc6c5oc5ccccc65)C(=O)OCC(c5c6c(c(C)c(OC(C)=O)c54)OCO6)N3C3(C#N)CN1C2(C)C3.

What is the InChIKey of [(1R,2R,3R,13R,15R,27R)-13-cyano-5-hydroxy-6-methoxy-7,10,22-trimethyl-28-oxospiro[18,20,29-trioxa-25-thia-11,14-diazaoctacyclo[13.9.6.110,13.02,14.03,11.04,9.016,24.017,21]hentriaconta-4(9),5,7,16,21,23-hexaene-27,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-23-yl] acetate?

The InChIKey is APGKUUNHJXVGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N4O9S/c1-19-12-24-27(32(48)33(19)50-5)30-31-37-29-28(36-35(52-18-53-36)20(2)34(29)54-21(3)47)25(46(31)41(15-43)14-40(24,4)45(30)16-41)13-51-39(49)42(17-56-37)38-23(10-11-44-42)22-8-6-7-9-26(22)55-38/h6-9,12,25,30-31,37,44,48H,10-11,13-14,16-18H2,1-5H3.

What are the key properties of [(1R,2R,3R,13R,15R,27R)-13-cyano-5-hydroxy-6-methoxy-7,10,22-trimethyl-28-oxospiro[18,20,29-trioxa-25-thia-11,14-diazaoctacyclo[13.9.6.110,13.02,14.03,11.04,9.016,24.017,21]hentriaconta-4(9),5,7,16,21,23-hexaene-27,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-23-yl] acetate?

[(1R,2R,3R,13R,15R,27R)-13-cyano-5-hydroxy-6-methoxy-7,10,22-trimethyl-28-oxospiro[18,20,29-trioxa-25-thia-11,14-diazaoctacyclo[13.9.6.110,13.02,14.03,11.04,9.016,24.017,21]hentriaconta-4(9),5,7,16,21,23-hexaene-27,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-23-yl] acetate has a molecular weight of 776.87 g/mol, XLogP of 5.47, 2 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3R,13R,15R,27R)-13-cyano-5-hydroxy-6-methoxy-7,10,22-trimethyl-28-oxospiro[18,20,29-trioxa-25-thia-11,14-diazaoctacyclo[13.9.6.110,13.02,14.03,11.04,9.016,24.017,21]hentriaconta-4(9),5,7,16,21,23-hexaene-27,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-23-yl] acetate is sourced from PubChem (CID 157187201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).