[(1R,2R,3S,3'R,13R,25R)-3'-(aminomethyl)-11-cyano-3-(dimethylamino)-5-hydroxy-6-methoxy-7,20-dimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12-azahexacyclo[11.9.6.02,12.04,9.014,22.015,19]octacosa-4(9),5,7,14,19,21-hexaene-25,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-21-yl] acetate

C42H45N5O9S — CID 174034518

About [(1R,2R,3S,3'R,13R,25R)-3'-(aminomethyl)-11-cyano-3-(dimethylamino)-5-hydroxy-6-methoxy-7,20-dimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12-azahexacyclo[11.9.6.02,12.04,9.014,22.015,19]octacosa-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,3S,3'R,13R,25R)-3'-(aminomethyl)-11-cyano-3-(dimethylamino)-5-hydroxy-6-methoxy-7,20-dimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12-azahexacyclo[11.9.6.02,12.04,9.014,22.015,19]octacosa-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 174034518) has the molecular formula C42H45N5O9S and a molecular weight of 795.91 g/mol. Its IUPAC name is [(1R,2R,3S,3'R,13R,25R)-3'-(aminomethyl)-11-cyano-3-(dimethylamino)-5-hydroxy-6-methoxy-7,20-dimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12-azahexacyclo[11.9.6.02,12.04,9.014,22.015,19]octacosa-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,3S,3'R,13R,25R)-3'-(aminomethyl)-11-cyano-3-(dimethylamino)-5-hydroxy-6-methoxy-7,20-dimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12-azahexacyclo[11.9.6.02,12.04,9.014,22.015,19]octacosa-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: 174034518
• Molecular Formula: C42H45N5O9S
• Molecular Weight: 795.91 g/mol
• Exact Mass: 795.29
• IUPAC Name: [(1R,2R,3S,3'R,13R,25R)-3'-(aminomethyl)-11-cyano-3-(dimethylamino)-5-hydroxy-6-methoxy-7,20-dimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12-azahexacyclo[11.9.6.02,12.04,9.014,22.015,19]octacosa-4(9),5,7,14,19,21-hexaene-25,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-21-yl] acetate
• SMILES: COc1c(C)cc2c(c1O)[C@H](N(C)C)[C@@H]1[C@@H]3SC[C@]4(N[C@@H](CN)Cc5c4oc4ccccc54)C(=O)OC[C@@H](c4c5c(c(C)c(OC(C)=O)c43)OCO5)N1C(C#N)C2
• InChI: InChI=1S/C42H45N5O9S/c1-19-11-22-12-24(15-44)47-27-16-52-41(50)42(40-26(13-23(14-43)45-42)25-9-7-8-10-28(25)56-40)17-57-39(33(47)32(46(4)5)29(22)34(49)35(19)51-6)31-30(27)38-37(53-18-54-38)20(2)36(31)55-21(3)48/h7-11,23-24,27,32-33,39,45,49H,12-14,16-18,43H2,1-6H3/t23-,24?,27+,32+,33-,39-,42-/m1/s1
• InChIKey: IUBUQHDBKPJLDU-MRZZLMFPSA-N
• XLogP: 4.59
• TPSA: 181.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.91
LogP ≤ 5	4.59
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,3S,3'R,13R,25R)-3'-(aminomethyl)-11-cyano-3-(dimethylamino)-5-hydroxy-6-methoxy-7,20-dimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12-azahexacyclo[11.9.6.02,12.04,9.014,22.015,19]octacosa-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,3S,3'R,13R,25R)-3'-(aminomethyl)-11-cyano-3-(dimethylamino)-5-hydroxy-6-methoxy-7,20-dimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12-azahexacyclo[11.9.6.02,12.04,9.014,22.015,19]octacosa-4(9),5,7,14,19,21-hexaene-25,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-21-yl] acetate (CID 174034518) is [(1R,2R,3S,3'R,13R,25R)-3'-(aminomethyl)-11-cyano-3-(dimethylamino)-5-hydroxy-6-methoxy-7,20-dimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12-azahexacyclo[11.9.6.02,12.04,9.014,22.015,19]octacosa-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,3S,3'R,13R,25R)-3'-(aminomethyl)-11-cyano-3-(dimethylamino)-5-hydroxy-6-methoxy-7,20-dimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12-azahexacyclo[11.9.6.02,12.04,9.014,22.015,19]octacosa-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,3S,3'R,13R,25R)-3'-(aminomethyl)-11-cyano-3-(dimethylamino)-5-hydroxy-6-methoxy-7,20-dimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12-azahexacyclo[11.9.6.02,12.04,9.014,22.015,19]octacosa-4(9),5,7,14,19,21-hexaene-25,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-21-yl] acetate is COc1c(C)cc2c(c1O)[C@H](N(C)C)[C@@H]1[C@@H]3SC[C@]4(N[C@@H](CN)Cc5c4oc4ccccc54)C(=O)OC[C@@H](c4c5c(c(C)c(OC(C)=O)c43)OCO5)N1C(C#N)C2.

What is the InChIKey of [(1R,2R,3S,3'R,13R,25R)-3'-(aminomethyl)-11-cyano-3-(dimethylamino)-5-hydroxy-6-methoxy-7,20-dimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12-azahexacyclo[11.9.6.02,12.04,9.014,22.015,19]octacosa-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 IUBUQHDBKPJLDU-MRZZLMFPSA-N. The full InChI is InChI=1S/C42H45N5O9S/c1-19-11-22-12-24(15-44)47-27-16-52-41(50)42(40-26(13-23(14-43)45-42)25-9-7-8-10-28(25)56-40)17-57-39(33(47)32(46(4)5)29(22)34(49)35(19)51-6)31-30(27)38-37(53-18-54-38)20(2)36(31)55-21(3)48/h7-11,23-24,27,32-33,39,45,49H,12-14,16-18,43H2,1-6H3/t23-,24?,27+,32+,33-,39-,42-/m1/s1.

What are the key properties of [(1R,2R,3S,3'R,13R,25R)-3'-(aminomethyl)-11-cyano-3-(dimethylamino)-5-hydroxy-6-methoxy-7,20-dimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12-azahexacyclo[11.9.6.02,12.04,9.014,22.015,19]octacosa-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,3S,3'R,13R,25R)-3'-(aminomethyl)-11-cyano-3-(dimethylamino)-5-hydroxy-6-methoxy-7,20-dimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12-azahexacyclo[11.9.6.02,12.04,9.014,22.015,19]octacosa-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 795.91 g/mol, XLogP of 4.59, 4 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3S,3'R,13R,25R)-3'-(aminomethyl)-11-cyano-3-(dimethylamino)-5-hydroxy-6-methoxy-7,20-dimethyl-26-oxospiro[16,18,27-trioxa-23-thia-12-azahexacyclo[11.9.6.02,12.04,9.014,22.015,19]octacosa-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 174034518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).