[(1R,2R,3R,11S,25R)-5,11-dihydroxy-6,6'-dimethoxy-7,20,30-trimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-21-yl] acetate

C41H43N3O11S — CID 147442282

About [(1R,2R,3R,11S,25R)-5,11-dihydroxy-6,6'-dimethoxy-7,20,30-trimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-21-yl] acetate

[(1R,2R,3R,11S,25R)-5,11-dihydroxy-6,6'-dimethoxy-7,20,30-trimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-21-yl] acetate (PubChem CID 147442282) has the molecular formula C41H43N3O11S and a molecular weight of 785.87 g/mol. Its IUPAC name is [(1R,2R,3R,11S,25R)-5,11-dihydroxy-6,6'-dimethoxy-7,20,30-trimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-21-yl] acetate.

Molecular Properties

• Compound Name: [(1R,2R,3R,11S,25R)-5,11-dihydroxy-6,6'-dimethoxy-7,20,30-trimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-21-yl] acetate
• PubChem CID: 147442282
• Molecular Formula: C41H43N3O11S
• Molecular Weight: 785.87 g/mol
• Exact Mass: 785.26
• IUPAC Name: [(1R,2R,3R,11S,25R)-5,11-dihydroxy-6,6'-dimethoxy-7,20,30-trimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-21-yl] acetate
• SMILES: COc1ccc2oc3c(c2c1)CCN[C@]31CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3C(COC1=O)N1[C@@H]2[C@H]2c3c(cc(C)c(OC)c3O)C[C@]1(O)CN2C)OCO4
• InChI: InChI=1S/C41H43N3O11S/c1-18-11-21-13-40(48)15-43(4)30(27(21)32(46)33(18)50-6)31-37-29-28(36-35(52-17-53-36)19(2)34(29)54-20(3)45)25(44(31)40)14-51-39(47)41(16-56-37)38-23(9-10-42-41)24-12-22(49-5)7-8-26(24)55-38/h7-8,11-12,25,30-31,37,42,46,48H,9-10,13-17H2,1-6H3/t25?,30-,31-,37-,40+,41-/m1/s1
• InChIKey: DWLNVCOIDLFBMB-MKQDQKMPSA-N
• XLogP: 4.46
• TPSA: 161.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.87
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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,11S,25R)-5,11-dihydroxy-6,6'-dimethoxy-7,20,30-trimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-21-yl] acetate?

The IUPAC name of [(1R,2R,3R,11S,25R)-5,11-dihydroxy-6,6'-dimethoxy-7,20,30-trimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-21-yl] acetate (CID 147442282) is [(1R,2R,3R,11S,25R)-5,11-dihydroxy-6,6'-dimethoxy-7,20,30-trimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-21-yl] acetate.

What is the SMILES notation for [(1R,2R,3R,11S,25R)-5,11-dihydroxy-6,6'-dimethoxy-7,20,30-trimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-21-yl] acetate?

The canonical SMILES for [(1R,2R,3R,11S,25R)-5,11-dihydroxy-6,6'-dimethoxy-7,20,30-trimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-21-yl] acetate is COc1ccc2oc3c(c2c1)CCN[C@]31CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3C(COC1=O)N1[C@@H]2[C@H]2c3c(cc(C)c(OC)c3O)C[C@]1(O)CN2C)OCO4.

What is the InChIKey of [(1R,2R,3R,11S,25R)-5,11-dihydroxy-6,6'-dimethoxy-7,20,30-trimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-21-yl] acetate?

The InChIKey is DWLNVCOIDLFBMB-MKQDQKMPSA-N. The full InChI is InChI=1S/C41H43N3O11S/c1-18-11-21-13-40(48)15-43(4)30(27(21)32(46)33(18)50-6)31-37-29-28(36-35(52-17-53-36)19(2)34(29)54-20(3)45)25(44(31)40)14-51-39(47)41(16-56-37)38-23(9-10-42-41)24-12-22(49-5)7-8-26(24)55-38/h7-8,11-12,25,30-31,37,42,46,48H,9-10,13-17H2,1-6H3/t25?,30-,31-,37-,40+,41-/m1/s1.

What are the key properties of [(1R,2R,3R,11S,25R)-5,11-dihydroxy-6,6'-dimethoxy-7,20,30-trimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-21-yl] acetate?

[(1R,2R,3R,11S,25R)-5,11-dihydroxy-6,6'-dimethoxy-7,20,30-trimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-21-yl] acetate has a molecular weight of 785.87 g/mol, XLogP of 4.46, 3 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3R,11S,25R)-5,11-dihydroxy-6,6'-dimethoxy-7,20,30-trimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12,30-diazaheptacyclo[11.9.6.23,11.02,12.04,9.014,22.015,19]triaconta-4(9),5,7,14,19,21-hexaene-25,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-21-yl] acetate is sourced from PubChem (CID 147442282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).