(1R,2R,3R,3'S,11S,12S,14R,26R)-3'-(aminomethyl)-5,12-dihydroxy-6-methoxy-7,21,22,30-tetramethylspiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-27-one;(1R,2R,3R,3'S,11S,12R,14R,26R)-3'-(aminomethyl)-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-27-oxospiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-12-carbonitrile;methane;nitric acid;silver

C82H92AgN10O18S2 — CID 160688408

About (1R,2R,3R,3'S,11S,12S,14R,26R)-3'-(aminomethyl)-5,12-dihydroxy-6-methoxy-7,21,22,30-tetramethylspiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-27-one;(1R,2R,3R,3'S,11S,12R,14R,26R)-3'-(aminomethyl)-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-27-oxospiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-12-carbonitrile;methane;nitric acid;silver

(1R,2R,3R,3'S,11S,12S,14R,26R)-3'-(aminomethyl)-5,12-dihydroxy-6-methoxy-7,21,22,30-tetramethylspiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-27-one;(1R,2R,3R,3'S,11S,12R,14R,26R)-3'-(aminomethyl)-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-27-oxospiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-12-carbonitrile;methane;nitric acid;silver (PubChem CID 160688408) has the molecular formula C82H92AgN10O18S2 and a molecular weight of 1677.69 g/mol. Its IUPAC name is (1R,2R,3R,3'S,11S,12S,14R,26R)-3'-(aminomethyl)-5,12-dihydroxy-6-methoxy-7,21,22,30-tetramethylspiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-27-one;(1R,2R,3R,3'S,11S,12R,14R,26R)-3'-(aminomethyl)-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-27-oxospiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-12-carbonitrile;methane;nitric acid;silver.

Molecular Properties

• Compound Name: (1R,2R,3R,3'S,11S,12S,14R,26R)-3'-(aminomethyl)-5,12-dihydroxy-6-methoxy-7,21,22,30-tetramethylspiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-27-one;(1R,2R,3R,3'S,11S,12R,14R,26R)-3'-(aminomethyl)-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-27-oxospiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-12-carbonitrile;methane;nitric acid;silver
• PubChem CID: 160688408
• Molecular Formula: C82H92AgN10O18S2
• Molecular Weight: 1677.69 g/mol
• Exact Mass: 1675.51
• IUPAC Name: (1R,2R,3R,3'S,11S,12S,14R,26R)-3'-(aminomethyl)-5,12-dihydroxy-6-methoxy-7,21,22,30-tetramethylspiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-27-one;(1R,2R,3R,3'S,11S,12R,14R,26R)-3'-(aminomethyl)-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-27-oxospiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-12-carbonitrile;methane;nitric acid;silver
• SMILES: C.COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3[C@@H]4SC[C@]5(N[C@H](CN)Cc6c5oc5ccccc65)C(=O)OC[C@@H](c5c6c(c(C)c(C)c54)OCO6)N3[C@@H](C#N)[C@H](C2)N1C.COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3[C@@H]4SC[C@]5(N[C@H](CN)Cc6c5oc5ccccc65)C(=O)OC[C@@H](c5c6c(c(C)c(C)c54)OCO6)N3[C@@H](O)[C@H](C2)N1C.O=[N+]([O-])O.[Ag]
• InChI: InChI=1S/C41H43N5O7S.C40H44N4O8S.CH4.Ag.HNO3/c1-18-10-21-11-25-26(14-43)46-27-15-50-40(48)41(39-24(12-22(13-42)44-41)23-8-6-7-9-28(23)53-39)16-54-38(29-19(2)20(3)36-37(31(27)29)52-17-51-36)33(46)32(45(25)4)30(21)34(47)35(18)49-5;1-17-10-20-11-24-38(46)44-25-14-49-39(47)40(37-23(12-21(13-41)42-40)22-8-6-7-9-26(22)52-37)15-53-36(27-18(2)19(3)34-35(29(25)27)51-16-50-34)31(44)30(43(24)4)28(20)32(45)33(17)48-5;;;2-1(3)4/h6-10,22,25-27,32-33,38,44,47H,11-13,15-17,42H2,1-5H3;6-10,21,24-25,30-31,36,38,42,45-46H,11-16,41H2,1-5H3;1H4;;(H,2,3,4)/t22-,25-,26-,27-,32+,33+,38+,41+;21-,24-,25-,30+,31+,36+,38-,40+;;;/m00.../s1
• InChIKey: FXSKXGSYIKGYAN-WWIICOPPSA-N
• XLogP: 9.17
• TPSA: 371.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 4
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1677.69
LogP ≤ 5	9.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,3'S,11S,12S,14R,26R)-3'-(aminomethyl)-5,12-dihydroxy-6-methoxy-7,21,22,30-tetramethylspiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-27-one;(1R,2R,3R,3'S,11S,12R,14R,26R)-3'-(aminomethyl)-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-27-oxospiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-12-carbonitrile;methane;nitric acid;silver?

The IUPAC name of (1R,2R,3R,3'S,11S,12S,14R,26R)-3'-(aminomethyl)-5,12-dihydroxy-6-methoxy-7,21,22,30-tetramethylspiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-27-one;(1R,2R,3R,3'S,11S,12R,14R,26R)-3'-(aminomethyl)-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-27-oxospiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-12-carbonitrile;methane;nitric acid;silver (CID 160688408) is (1R,2R,3R,3'S,11S,12S,14R,26R)-3'-(aminomethyl)-5,12-dihydroxy-6-methoxy-7,21,22,30-tetramethylspiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-27-one;(1R,2R,3R,3'S,11S,12R,14R,26R)-3'-(aminomethyl)-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-27-oxospiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-12-carbonitrile;methane;nitric acid;silver.

What is the SMILES notation for (1R,2R,3R,3'S,11S,12S,14R,26R)-3'-(aminomethyl)-5,12-dihydroxy-6-methoxy-7,21,22,30-tetramethylspiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-27-one;(1R,2R,3R,3'S,11S,12R,14R,26R)-3'-(aminomethyl)-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-27-oxospiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-12-carbonitrile;methane;nitric acid;silver?

The canonical SMILES for (1R,2R,3R,3'S,11S,12S,14R,26R)-3'-(aminomethyl)-5,12-dihydroxy-6-methoxy-7,21,22,30-tetramethylspiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-27-one;(1R,2R,3R,3'S,11S,12R,14R,26R)-3'-(aminomethyl)-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-27-oxospiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-12-carbonitrile;methane;nitric acid;silver is C.COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3[C@@H]4SC[C@]5(N[C@H](CN)Cc6c5oc5ccccc65)C(=O)OC[C@@H](c5c6c(c(C)c(C)c54)OCO6)N3[C@@H](C#N)[C@H](C2)N1C.COc1c(C)cc2c(c1O)[C@@H]1[C@@H]3[C@@H]4SC[C@]5(N[C@H](CN)Cc6c5oc5ccccc65)C(=O)OC[C@@H](c5c6c(c(C)c(C)c54)OCO6)N3[C@@H](O)[C@H](C2)N1C.O=[N+]([O-])O.[Ag].

What is the InChIKey of (1R,2R,3R,3'S,11S,12S,14R,26R)-3'-(aminomethyl)-5,12-dihydroxy-6-methoxy-7,21,22,30-tetramethylspiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-27-one;(1R,2R,3R,3'S,11S,12R,14R,26R)-3'-(aminomethyl)-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-27-oxospiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-12-carbonitrile;methane;nitric acid;silver?

The InChIKey is FXSKXGSYIKGYAN-WWIICOPPSA-N. The full InChI is InChI=1S/C41H43N5O7S.C40H44N4O8S.CH4.Ag.HNO3/c1-18-10-21-11-25-26(14-43)46-27-15-50-40(48)41(39-24(12-22(13-42)44-41)23-8-6-7-9-28(23)53-39)16-54-38(29-19(2)20(3)36-37(31(27)29)52-17-51-36)33(46)32(45(25)4)30(21)34(47)35(18)49-5;1-17-10-20-11-24-38(46)44-25-14-49-39(47)40(37-23(12-21(13-41)42-40)22-8-6-7-9-26(22)52-37)15-53-36(27-18(2)19(3)34-35(29(25)27)51-16-50-34)31(44)30(43(24)4)28(20)32(45)33(17)48-5;;;2-1(3)4/h6-10,22,25-27,32-33,38,44,47H,11-13,15-17,42H2,1-5H3;6-10,21,24-25,30-31,36,38,42,45-46H,11-16,41H2,1-5H3;1H4;;(H,2,3,4)/t22-,25-,26-,27-,32+,33+,38+,41+;21-,24-,25-,30+,31+,36+,38-,40+;;;/m00.../s1.

What are the key properties of (1R,2R,3R,3'S,11S,12S,14R,26R)-3'-(aminomethyl)-5,12-dihydroxy-6-methoxy-7,21,22,30-tetramethylspiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-27-one;(1R,2R,3R,3'S,11S,12R,14R,26R)-3'-(aminomethyl)-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-27-oxospiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-12-carbonitrile;methane;nitric acid;silver?

(1R,2R,3R,3'S,11S,12S,14R,26R)-3'-(aminomethyl)-5,12-dihydroxy-6-methoxy-7,21,22,30-tetramethylspiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-27-one;(1R,2R,3R,3'S,11S,12R,14R,26R)-3'-(aminomethyl)-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-27-oxospiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-12-carbonitrile;methane;nitric acid;silver has a molecular weight of 1677.69 g/mol, XLogP of 9.17, 4 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3R,3'S,11S,12S,14R,26R)-3'-(aminomethyl)-5,12-dihydroxy-6-methoxy-7,21,22,30-tetramethylspiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-27-one;(1R,2R,3R,3'S,11S,12R,14R,26R)-3'-(aminomethyl)-5-hydroxy-6-methoxy-7,21,22,30-tetramethyl-27-oxospiro[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(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-12-carbonitrile;methane;nitric acid;silver is sourced from PubChem (CID 160688408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).