[(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate

C43H42N4O9S — CID 171441111

About [(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate

[(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate (PubChem CID 171441111) has the molecular formula C43H42N4O9S and a molecular weight of 790.89 g/mol. Its IUPAC name is [(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate.

Molecular Properties

• Compound Name: [(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate
• PubChem CID: 171441111
• Molecular Formula: C43H42N4O9S
• Molecular Weight: 790.89 g/mol
• Exact Mass: 790.27
• IUPAC Name: [(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate
• SMILES: C=CCN1[C@@H]2c3c(cc(C)c(OC)c3O)C[C@H]1[C@H](C#N)N1[C@H]2[C@@H]2SC[C@]3(NCCc4c3oc3ccccc43)C(=O)OC[C@H]1c1c3c(c(C)c(OC(C)=O)c12)OCO3
• InChI: InChI=1S/C43H42N4O9S/c1-6-13-46-26-15-23-14-20(2)36(51-5)35(49)30(23)33(46)34-40-32-31(39-38(53-19-54-39)21(3)37(32)55-22(4)48)28(47(34)27(26)16-44)17-52-42(50)43(18-57-40)41-25(11-12-45-43)24-9-7-8-10-29(24)56-41/h6-10,14,26-28,33-34,40,45,49H,1,11-13,15,17-19H2,2-5H3/t26-,27-,28-,33+,34+,40+,43+/m0/s1
• InChIKey: CTECNWROSBJCOP-WQOUNVASSA-N
• XLogP: 5.58
• TPSA: 155.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.89
LogP ≤ 5	5.58
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate?

The IUPAC name of [(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate (CID 171441111) is [(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate.

What is the SMILES notation for [(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate?

The canonical SMILES for [(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate is C=CCN1[C@@H]2c3c(cc(C)c(OC)c3O)C[C@H]1[C@H](C#N)N1[C@H]2[C@@H]2SC[C@]3(NCCc4c3oc3ccccc43)C(=O)OC[C@H]1c1c3c(c(C)c(OC(C)=O)c12)OCO3.

What is the InChIKey of [(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate?

The InChIKey is CTECNWROSBJCOP-WQOUNVASSA-N. The full InChI is InChI=1S/C43H42N4O9S/c1-6-13-46-26-15-23-14-20(2)36(51-5)35(49)30(23)33(46)34-40-32-31(39-38(53-19-54-39)21(3)37(32)55-22(4)48)28(47(34)27(26)16-44)17-52-42(50)43(18-57-40)41-25(11-12-45-43)24-9-7-8-10-29(24)56-41/h6-10,14,26-28,33-34,40,45,49H,1,11-13,15,17-19H2,2-5H3/t26-,27-,28-,33+,34+,40+,43+/m0/s1.

What are the key properties of [(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate?

[(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate has a molecular weight of 790.89 g/mol, XLogP of 5.58, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3R,11S,12R,14R,26R)-12-cyano-5-hydroxy-6-methoxy-7,21-dimethyl-27-oxo-30-prop-2-enylspiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate is sourced from PubChem (CID 171441111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).